(2S,4S)-N,N-diethyl-4-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 495679
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1(c(nc2c1cccc2)C)Cc1nnn(c1)[C@H]1C[C@@H](C(=O)N(CC)CC)NC1
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@H](C1)n1nnc(c1)Cn1c(C)nc2c1cccc2)CC
• InChI: InChI=1S/C20H27N7O/c1-4-25(5-2)20(28)18-10-16(11-21-18)27-13-15(23-24-27)12-26-14(3)22-17-8-6-7-9-19(17)26/h6-9,13,16,18,21H,4-5,10-12H2,1-3H3/t16-,18-/m0/s1
• InChIKey: SFHBTYWKGMBRFZ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-{4-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-{4-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6665306
• LogD (pH = 7.4): -0.6941786
• Log P: 1.0869375
• 摩尔折射率: 117.8904 cm^3
• 极化性: 42.27126 Å^3
• 极化表面积: 80.87 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.78
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6