1-{2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]ethyl}-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 863748
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(nnn(c1)CCNCc1cc2c(OCO2)cc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCc1ccc2c(c1)OCO2)NCc1ccccn1
• InChI: InChI=1S/C19H20N6O3/c26-19(22-11-15-3-1-2-6-21-15)16-12-25(24-23-16)8-7-20-10-14-4-5-17-18(9-14)28-13-27-17/h1-6,9,12,20H,7-8,10-11,13H2,(H,22,26)
• InChIKey: JTPRDDGIIOIPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]ethyl}-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]ethyl}-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(1,3-benzodioxol-5-ylmethyl)amino]ethyl}-N-(2-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.578096
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8778667
• LogD (pH = 7.4): -0.2505641
• Log P: 1.0519725
• 摩尔折射率: 111.9589 cm^3
• 极化性: 38.70471 Å^3
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.3
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 8