5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 824605
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C(C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)24-9-16(18(26)10-24)21-19(27)15-7-13(22-23-15)8-25-11-20-14-5-3-4-6-17(14)25/h3-7,11-12,16,18,26H,8-10H2,1-2H3,(H,21,27)(H,22,23)/t16-,18-/m0/s1
• InChIKey: QRXRHLMHZFACAI-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.600186
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6452907
• LogD (pH = 7.4): 0.3613985
• Log P: 0.65409607
• 摩尔折射率: 102.496 cm^3
• 极化性: 39.956345 Å^3
• 极化表面积: 99.07 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: 5
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.62
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 5