1-[2-(piperidin-2-yl)ethyl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 449340
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H23N7OS/c26-18(20-10-13-11-21-23-17(13)16-5-3-9-27-16)15-12-25(24-22-15)8-6-14-4-1-2-7-19-14/h3,5,9,11-12,14,19H,1-2,4,6-8,10H2,(H,20,26)(H,21,23)
• InChIKey: REWMTMNOGZJJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-2-yl)ethyl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperidin-2-yl)ethyl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperidin-2-ylethyl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.603991
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3080455
• LogD (pH = 7.4): -0.8909024
• Log P: 1.7359661
• 摩尔折射率: 116.2776 cm^3
• 极化性: 40.581688 Å^3
• 极化表面积: 100.52 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: 1.14
• LOG S: -2.98
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7