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

• ChemBase编号: 393039
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C19H27N7O/c1-14-3-2-4-16(21-14)18(15-5-6-15)22-19(27)17-13-26(24-23-17)12-11-25-9-7-20-8-10-25/h2-4,13,15,18,20H,5-12H2,1H3,(H,22,27)
• InChIKey: QSCAXYISPQESRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.696668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5410504
• LogD (pH = 7.4): -1.1497967
• Log P: 0.6752892
• 摩尔折射率: 113.9083 cm^3
• 极化性: 39.50337 Å^3
• 极化表面积: 87.97 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: 6
• 质子供体: 2
• Log P: -0.07
• LOG S: -1.84
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7