N-(2,3-dihydro-1H-inden-2-yl)-N-propyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 576051
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(c2cc(C(=O)N(C3Cc4c(C3)cccc4)CCC)ccn2)cnnc1
• Canonical SMILES: CCCN(C(=O)c1ccnc(c1)n1cnnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5O/c1-2-9-25(18-10-15-5-3-4-6-16(15)11-18)20(26)17-7-8-21-19(12-17)24-13-22-23-14-24/h3-8,12-14,18H,2,9-11H2,1H3
• InChIKey: AZQJOOYVNPQRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-propyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-propyl-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-propyl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4425476
• LogD (pH = 7.4): 2.4428525
• Log P: 2.4428563
• 摩尔折射率: 112.871 cm^3
• 极化性: 37.711514 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.15
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5