3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-[2-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 826372
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCCc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NCCc1ccccn1
• InChI: InChI=1S/C18H19N5O3S/c24-18(20-10-7-15-5-1-2-9-19-15)14-4-3-6-17(12-14)27(25,26)22-13-16-8-11-21-23-16/h1-6,8-9,11-12,22H,7,10,13H2,(H,20,24)(H,21,23)
• InChIKey: VKVCJEHLWKTKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-[2-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-[2-(pyridin-2-yl)ethyl]benzamide
• 别名: 3-{[(1H-pyrazol-3-ylmethyl)amino]sulfonyl}-N-(2-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.86458
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.76861286
• LogD (pH = 7.4): 0.81078017
• Log P: 0.81268334
• 摩尔折射率: 101.4984 cm^3
• 极化性: 39.091236 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.06
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 7