3-(3-cyanopiperidine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 821317
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)N2CC(C#N)CCC2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1cc[nH]n1
• InChI: InChI=1S/C17H19N5O3S/c18-10-13-3-2-8-22(12-13)17(23)14-4-1-5-16(9-14)26(24,25)20-11-15-6-7-19-21-15/h1,4-7,9,13,20H,2-3,8,11-12H2,(H,19,21)
• InChIKey: YMPWFHFRPFTYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyanopiperidine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(3-cyanopiperidine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide
• 别名: 3-[(3-cyanopiperidin-1-yl)carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.861889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49796727
• LogD (pH = 7.4): 0.49671453
• Log P: 0.49804103
• 摩尔折射率: 96.9694 cm^3
• 极化性: 36.915787 Å^3
• 极化表面积: 118.95 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: -0.66
• LOG S: -2.93
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 4