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

• ChemBase编号: 430276
• 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)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C17H26N6OS/c1-12(2)16-19-14(11-25-16)9-22(3)17(24)15-10-23(21-20-15)8-13-5-4-6-18-7-13/h10-13,18H,4-9H2,1-3H3
• InChIKey: HWJAGPGCRIORAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5503178
• LogD (pH = 7.4): -1.0789255
• Log P: 1.681313
• 摩尔折射率: 109.6347 cm^3
• 极化性: 37.406254 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.58
• LOG S: -2.34
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6