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)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 605468
• 分子式: C27H26N6O2
• 平均质量: 466.53434
• 单一同位素质量: 466.2117241
• SMILES: n1(c(c(cn1)C(=O)NCCOc1cnccc1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCCOc1cccnc1
• InChI: InChI=1S/C27H26N6O2/c34-26(29-13-14-35-21-8-4-12-28-16-21)23-17-31-33(25(23)19-10-11-19)27-30-15-20-7-3-6-18-5-1-2-9-22(18)24(20)32-27/h1-2,4-5,8-9,12,15-17,19H,3,6-7,10-11,13-14H2,(H,29,34)
• InChIKey: FLGNXGRCDILSRO-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)ethyl]-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)ethyl]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)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4599285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.909836
• LogD (pH = 7.4): 3.9781613
• Log P: 3.9791255
• 摩尔折射率: 133.3889 cm^3
• 极化性: 51.154594 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.87
• LOG S: -7.2
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7