2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 617216
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(Cc1cn(nc1)C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H24N6O2/c1-22(10-13-9-20-23(2)11-13)18(27)14-4-5-17-16(8-14)21-19(24(17)3)25-7-6-15(26)12-25/h4-5,8-9,11,15,26H,6-7,10,12H2,1-3H3/t15-/m0/s1
• InChIKey: UNFXEPKLCXGHSI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N,1-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8279301
• LogD (pH = 7.4): 0.98150456
• Log P: 0.98389935
• 摩尔折射率: 115.0138 cm^3
• 极化性: 39.47704 Å^3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.35
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4