N-[(3S,4R)-4-(propan-2-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 542939
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1ccccc1c1nc[nH]n1)C
• InChI: InChI=1S/C17H23N5O3S/c1-11(2)14-8-22(9-15(14)21-26(3,24)25)17(23)13-7-5-4-6-12(13)16-18-10-19-20-16/h4-7,10-11,14-15,21H,8-9H2,1-3H3,(H,18,19,20)/t14-,15+/m0/s1
• InChIKey: GJMCXZINMYEPJO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.812218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0886905
• LogD (pH = 7.4): 1.0727692
• Log P: 1.0889378
• 摩尔折射率: 110.3296 cm^3
• 极化性: 38.719257 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.99
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4