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

• ChemBase编号: 820041
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CCCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C17H26N6OS/c1-13-12-25-16(20-13)6-4-9-19-17(24)15-11-23(22-21-15)10-7-14-5-2-3-8-18-14/h11-12,14,18H,2-10H2,1H3,(H,19,24)
• InChIKey: KWLXRVMLNABTQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.753088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0337484
• LogD (pH = 7.4): -1.6167715
• Log P: 1.0348443
• 摩尔折射率: 109.5174 cm^3
• 极化性: 37.40622 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.77
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8