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

• ChemBase编号: 647929
• 分子式: C28H28N6O2
• 平均质量: 480.56092
• 单一同位素质量: 480.22737417
• SMILES: n1(c(c(cn1)C(=O)NCC(Oc1cnccc1)C)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C28H28N6O2/c1-18(36-22-9-5-13-29-16-22)14-30-27(35)24-17-32-34(26(24)20-11-12-20)28-31-15-21-8-4-7-19-6-2-3-10-23(19)25(21)33-28/h2-3,5-6,9-10,13,15-18,20H,4,7-8,11-12,14H2,1H3,(H,30,35)
• InChIKey: AXYBEKNQRIWOHD-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)propyl]-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)propyl]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)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4560795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.327872
• LogD (pH = 7.4): 4.3947587
• Log P: 4.3957005
• 摩尔折射率: 137.8077 cm^3
• 极化性: 52.99684 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: 4.18
• LOG S: -7.5
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7