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

• ChemBase编号: 678773
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H24N6O2/c1-14-15-4-2-3-5-17(15)27-18(14)12-21-19(26)16-13-25(23-22-16)11-10-24-8-6-20-7-9-24/h2-5,13,20H,6-12H2,1H3,(H,21,26)
• InChIKey: BNMOZBDHSGIGKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.522173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8665006
• LogD (pH = 7.4): -0.5439619
• Log P: 1.2801319
• 摩尔折射率: 114.0684 cm^3
• 极化性: 39.969315 Å^3
• 极化表面积: 88.22 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: 1.16
• LOG S: -2.88
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 6