4-(3-aminopyrrolidine-1-carbonyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 737213
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(NCc1n[nH]c(c1)C)c1ccc(C(=O)N2CC(CC2)N)cc1
• Canonical SMILES: NC1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C16H21N5O3S/c1-11-8-14(20-19-11)9-18-25(23,24)15-4-2-12(3-5-15)16(22)21-7-6-13(17)10-21/h2-5,8,13,18H,6-7,9-10,17H2,1H3,(H,19,20)
• InChIKey: VWWAGEBTNJSYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-aminopyrrolidine-1-carbonyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-(3-aminopyrrolidine-1-carbonyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzenesulfonamide
• 别名: 4-[(3-amino-1-pyrrolidinyl)carbonyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.992445
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4109776
• LogD (pH = 7.4): -2.3672962
• Log P: -0.82288104
• 摩尔折射率: 95.4283 cm^3
• 极化性: 36.656715 Å^3
• 极化表面积: 121.18 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: 3
• Log P: -0.8
• LOG S: -2.48
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 4