1-[(4-methoxyphenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 411075
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCCOc1cnccc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-26-16-7-5-15(6-8-16)13-24-14-18(22-23-24)19(25)21-10-3-11-27-17-4-2-9-20-12-17/h2,4-9,12,14H,3,10-11,13H2,1H3,(H,21,25)
• InChIKey: ODXWMNAHFWTGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-[3-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.79
• LOG S: -4.19
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 111.258 cm^3
• 极化性: 37.901215 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.721857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4636773
• LogD (pH = 7.4): 1.5325447
• Log P: 1.5335355