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

• ChemBase编号: 581140
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c26-19(16-12-25(24-23-16)11-14-5-4-8-20-9-14)21-10-17-18(22-13-27-17)15-6-2-1-3-7-15/h1-3,6-7,12-14,20H,4-5,8-11H2,(H,21,26)
• InChIKey: RZQIGGJWPSEZML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.526831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0559129
• LogD (pH = 7.4): -0.5835332
• Log P: 1.98842
• 摩尔折射率: 116.1664 cm^3
• 极化性: 41.027283 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: 1.06
• LOG S: -2.89
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6