N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 390331
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C20H24N6OS/c27-20(17-14-26(24-23-17)12-11-25-9-5-2-6-10-25)21-13-18-19(22-15-28-18)16-7-3-1-4-8-16/h1,3-4,7-8,14-15H,2,5-6,9-13H2,(H,21,27)
• InChIKey: LAOZBMQYOZHEBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.496912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.045611676
• LogD (pH = 7.4): 1.6886152
• Log P: 2.8981884
• 摩尔折射率: 121.4519 cm^3
• 极化性: 42.86744 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.21
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7