N-[(2-methoxyphenyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 737166
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1c(OC)cccc1)Cc1ccncc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)CCc1nncn1C)Cc1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-24-15-22-23-19(24)7-8-20(26)25(13-16-9-11-21-12-10-16)14-17-5-3-4-6-18(17)27-2/h3-6,9-12,15H,7-8,13-14H2,1-2H3
• InChIKey: LSKOHZRBQRCPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(2-methoxybenzyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6701655
• LogD (pH = 7.4): 0.778318
• Log P: 0.7799397
• 摩尔折射率: 104.6068 cm^3
• 极化性: 39.243813 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.13
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8