5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(pyridin-3-yloxy)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 864212
• 分子式: C31H26N6O2
• 平均质量: 514.57714
• 单一同位素质量: 514.2117241
• SMILES: n1(c(c(C(=O)Nc2c(Oc3cnccc3)cccc2)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C31H26N6O2/c38-30(35-26-12-3-4-13-27(26)39-23-10-6-16-32-18-23)25-19-34-37(29(25)21-14-15-21)31-33-17-22-9-5-8-20-7-1-2-11-24(20)28(22)36-31/h1-4,6-7,10-13,16-19,21H,5,8-9,14-15H2,(H,35,38)
• InChIKey: DERHFBOBVHWCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(pyridin-3-yloxy)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(pyridin-3-yloxy)phenyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[2-(3-pyridinyloxy)phenyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.649808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.8064413
• LogD (pH = 7.4): 5.852283
• Log P: 5.8529315
• 摩尔折射率: 150.6359 cm^3
• 极化性: 57.31539 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.67
• LOG S: -8.06
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6