N-[1-(6-methylpyridin-3-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 615753
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(c1cnc(cc1)C)C
• Canonical SMILES: Cc1ccc(cn1)C(NC(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C17H25N7O/c1-13-3-4-15(11-19-13)14(2)20-17(25)16-12-24(22-21-16)10-9-23-7-5-18-6-8-23/h3-4,11-12,14,18H,5-10H2,1-2H3,(H,20,25)
• InChIKey: OLAWKGRPXDMEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methylpyridin-3-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(6-methylpyridin-3-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(6-methylpyridin-3-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.77993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4073129
• LogD (pH = 7.4): -1.8113481
• Log P: 0.017858766
• 摩尔折射率: 107.162 cm^3
• 极化性: 36.549927 Å^3
• 极化表面积: 87.97 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: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -1.35
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6