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

• ChemBase编号: 515331
• 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)NCCc1n(ncc1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1ccnn1C
• InChI: InChI=1S/C19H24N6O2/c1-23-17-4-3-13(18(27)20-8-5-14-6-9-21-24(14)2)11-16(17)22-19(23)25-10-7-15(26)12-25/h3-4,6,9,11,15,26H,5,7-8,10,12H2,1-2H3,(H,20,27)/t15-/m0/s1
• InChIKey: TWFQITQXVNGWEU-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.440213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5789838
• LogD (pH = 7.4): 0.737692
• Log P: 0.7401842
• 摩尔折射率: 114.86 cm^3
• 极化性: 39.47937 Å^3
• 极化表面积: 88.21 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.91
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5