N-methyl-1-(piperidin-3-ylmethyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 524545
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C18H23N7OS/c1-24(11-14-8-15(21-20-14)17-5-3-7-27-17)18(26)16-12-25(23-22-16)10-13-4-2-6-19-9-13/h3,5,7-8,12-13,19H,2,4,6,9-11H2,1H3,(H,20,21)
• InChIKey: FLMNNNBTEAVEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(piperidin-3-ylmethyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(piperidin-3-ylmethyl)-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(piperidin-3-ylmethyl)-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.685704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.622193
• LogD (pH = 7.4): -1.1513404
• Log P: 1.6088704
• 摩尔折射率: 116.5254 cm^3
• 极化性: 40.581455 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.8
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6