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

• ChemBase编号: 402897
• 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)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCN1)CCc1scnc1C
• InChI: InChI=1S/C17H26N6OS/c1-13-16(25-12-19-13)7-9-22(2)17(24)15-11-23(21-20-15)10-6-14-5-3-4-8-18-14/h11-12,14,18H,3-10H2,1-2H3
• InChIKey: CTAODVUWDNYMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-(2-piperidinyl)ethyl]-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): -1.9878683
• LogD (pH = 7.4): -1.5719063
• Log P: 1.245499
• 摩尔折射率: 110.2822 cm^3
• 极化性: 37.40571 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.87
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7