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

• ChemBase编号: 682897
• 分子式: C17H20N6OS2
• 平均质量: 388.5103
• 单一同位素质量: 388.11400129
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H20N6OS2/c24-16(14-10-23(22-21-14)9-12-3-1-5-18-7-12)19-8-13-11-26-17(20-13)15-4-2-6-25-15/h2,4,6,10-12,18H,1,3,5,7-9H2,(H,19,24)
• InChIKey: WDOZTLJTARRUGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3380358
• LogD (pH = 7.4): -0.8657079
• Log P: 1.7090167
• 摩尔折射率: 123.0874 cm^3
• 极化性: 39.084427 Å^3
• 极化表面积: 84.73 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: 1.25
• LOG S: -3.1
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6