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

• ChemBase编号: 677829
• 分子式: C21H26N6O3
• 平均质量: 410.46954
• 单一同位素质量: 410.20663872
• SMILES: c1(nnn(c1)CCNCc1cc(c(cc1)OC)OCC)C(=O)NCc1ncccc1
• Canonical SMILES: CCOc1cc(CNCCn2nnc(c2)C(=O)NCc2ccccn2)ccc1OC
• InChI: InChI=1S/C21H26N6O3/c1-3-30-20-12-16(7-8-19(20)29-2)13-22-10-11-27-15-18(25-26-27)21(28)24-14-17-6-4-5-9-23-17/h4-9,12,15,22H,3,10-11,13-14H2,1-2H3,(H,24,28)
• InChIKey: YRPTZFAZDDWMRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5781355
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.474808
• LogD (pH = 7.4): 0.14041024
• Log P: 1.4702045
• 摩尔折射率: 123.867 cm^3
• 极化性: 43.098236 Å^3
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.06
• LOG S: -4.18
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 8