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

• ChemBase编号: 787473
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C20H29N7O/c1-25-14-17-5-3-2-4-16(17)12-18(25)13-22-20(28)19-15-27(24-23-19)11-10-26-8-6-21-7-9-26/h2-5,15,18,21H,6-14H2,1H3,(H,22,28)
• InChIKey: MAAIWUGZPCAWDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.711186
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.133899
• LogD (pH = 7.4): -1.2697432
• Log P: 0.8058861
• 摩尔折射率: 121.3075 cm^3
• 极化性: 41.992626 Å^3
• 极化表面积: 78.32 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: -0.14
• LOG S: -3.19
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 6