4-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide

• ChemBase编号: 635700
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1ccc(C(=O)N(Cc2n[nH]cc2)C)cc1
• Canonical SMILES: NC1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C16H21N5O3S/c1-20(11-14-6-8-18-19-14)16(22)12-2-4-15(5-3-12)25(23,24)21-9-7-13(17)10-21/h2-6,8,13H,7,9-11,17H2,1H3,(H,18,19)
• InChIKey: FFWPUGYICUASPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide
• IUPAC传统名: 4-(3-aminopyrrolidin-1-ylsulfonyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide
• 别名: 4-[(3-amino-1-pyrrolidinyl)sulfonyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.185411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3853815
• LogD (pH = 7.4): -2.3325808
• Log P: -0.4140318
• 摩尔折射率: 95.1753 cm^3
• 极化性: 36.732647 Å^3
• 极化表面积: 112.39 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: -0.67
• LOG S: -2.59
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 4