N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 675708
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1cnccc1)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)Cc1cccnc1)CCc1nncn1C
• InChI: InChI=1S/C20H21N5O3/c1-24-13-22-23-19(24)6-7-20(26)25(12-16-3-2-8-21-10-16)11-15-4-5-17-18(9-15)28-14-27-17/h2-5,8-10,13H,6-7,11-12,14H2,1H3
• InChIKey: AEQGTDASHIHAME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4884083
• LogD (pH = 7.4): 0.5598328
• Log P: 0.5608445
• 摩尔折射率: 103.9105 cm^3
• 极化性: 39.212746 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.19
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7