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

• ChemBase编号: 611018
• 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)NCCn1ncc(c1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCn1ncc(c1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-10-21-25(11-13)8-6-20-18(27)14-3-4-17-16(9-14)22-19(23(17)2)24-7-5-15(26)12-24/h3-4,9-11,15,26H,5-8,12H2,1-2H3,(H,20,27)/t15-/m0/s1
• InChIKey: NHMGRXJGBLVDDU-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.429809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1899374
• LogD (pH = 7.4): 1.3484049
• Log P: 1.3508924
• 摩尔折射率: 114.6347 cm^3
• 极化性: 39.483425 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: 0.43
• LOG S: -2.25
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 5