3-(5-methylthiophen-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 413328
• 分子式: C17H15N7OS
• 平均质量: 365.4123
• 单一同位素质量: 365.10587914
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H15N7OS/c1-10-5-6-15(26-10)13-8-14(20-19-13)17(25)18-9-11-3-2-4-12(7-11)16-21-23-24-22-16/h2-8H,9H2,1H3,(H,18,25)(H,19,20)(H,21,22,23,24)
• InChIKey: QNIBNBCLXWASPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-[3-(1H-tetrazol-5-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 4.291826
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6429847
• LogD (pH = 7.4): 1.1236569
• Log P: 2.732865
• 摩尔折射率: 112.2832 cm^3
• 极化性: 38.126015 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5