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

• ChemBase编号: 547199
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1sc(nc1C)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H26N6OS/c1-11(2)17-20-12(3)15(25-17)8-19-16(24)14-10-23(22-21-14)9-13-5-4-6-18-7-13/h10-11,13,18H,4-9H2,1-3H3,(H,19,24)
• InChIKey: NNYLHHYMYFNRRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 109.6358 cm^3
• 极化性: 37.3268 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
• Acid pKa: 11.580817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5919864
• LogD (pH = 7.4): -1.1188623
• Log P: 1.4643055

Provided by Chembridge

• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.81