(1R,5S,6R)-N-methyl-3-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 650289
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1C[C@H]2[C@H]([C@@H]2C(=O)NC)C1
• Canonical SMILES: CNC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-23-22(28)20-18-13-26(14-19(18)20)11-16-12-27(17-5-3-2-4-6-17)25-21(16)15-7-9-24-10-8-15/h2-10,12,18-20H,11,13-14H2,1H3,(H,23,28)/t18-,19+,20+
• InChIKey: QOXOFWGUHLZQQA-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-methyl-3-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-methyl-3-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-methyl-3-[(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.627499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3791027
• LogD (pH = 7.4): 0.31410116
• Log P: 1.6827909
• 摩尔折射率: 108.6095 cm^3
• 极化性: 43.50135 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5