1-({3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 601201
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-21(2)9-16-10-22(3,12-21)13-27(16)20(28)18-8-15(24-25-18)11-26-14-23-17-6-4-5-7-19(17)26/h4-8,14,16H,9-13H2,1-3H3,(H,24,25)/t16-,22-/m1/s1
• InChIKey: LVJNDHSXSXRCIQ-OPAMFIHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-({5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• 别名: 1-[(3-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.482183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0417717
• LogD (pH = 7.4): 3.317692
• Log P: 3.32689
• 摩尔折射率: 109.1175 cm^3
• 极化性: 42.608425 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.91
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3