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

• ChemBase编号: 329581
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)Nc1n(ncc1C)Cc1ccc(Cl)cc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)Nc1c(C)cnn1Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H26ClN5O/c1-13-8-22-26(9-14-4-6-15(21)7-5-14)19(13)23-20(27)25-11-17-16(10-24(2)3)18(17)12-25/h4-8,16-18H,9-12H2,1-3H3,(H,23,27)/t16-,17-,18+
• InChIKey: NTECLGSLQMUQMV-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• 别名: (1R*,5S*,6r)-N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.754296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8418394
• LogD (pH = 7.4): 0.42766634
• Log P: 2.5483422
• 摩尔折射率: 120.2145 cm^3
• 极化性: 41.103687 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.1
• LOG S: -3.82
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5