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

• ChemBase编号: 716493
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1cn(nc1)C)CN(C2)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnn(c1)c1ccccc1)NCc1cnn(c1)C
• InChI: InChI=1S/C21H24N6O/c1-25-10-15(8-23-25)7-22-21(28)20-18-13-26(14-19(18)20)11-16-9-24-27(12-16)17-5-3-2-4-6-17/h2-6,8-10,12,18-20H,7,11,13-14H2,1H3,(H,22,28)/t18-,19+,20+
• InChIKey: TYBQVWWCXJKMCR-PMOLBWCYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.08529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6453611
• LogD (pH = 7.4): 0.12858908
• Log P: 1.0197208
• 摩尔折射率: 119.5182 cm^3
• 极化性: 41.57102 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.17
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6