5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 520905
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC[C@@H]1[C@@H]2C([C@@H](C2)CC1)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C22H27N5O/c1-22(2)15-8-7-14(17(22)9-15)11-23-21(28)19-10-16(25-26-19)12-27-13-24-18-5-3-4-6-20(18)27/h3-6,10,13-15,17H,7-9,11-12H2,1-2H3,(H,23,28)(H,25,26)/t14-,15-,17-/m1/s1
• InChIKey: WBUDFAZDIPLUAG-BFYDXBDKSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.6272955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9738653
• LogD (pH = 7.4): 3.2293403
• Log P: 3.259098
• 摩尔折射率: 109.1085 cm^3
• 极化性: 42.608482 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.45
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5