N-[3-(3,4-diethoxyphenyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 825440
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1(c2ncc(C(=O)NCCCc3cc(c(cc3)OCC)OCC)cc2)cnnc1
• Canonical SMILES: CCOc1cc(CCCNC(=O)c2ccc(nc2)n2cnnc2)ccc1OCC
• InChI: InChI=1S/C21H25N5O3/c1-3-28-18-9-7-16(12-19(18)29-4-2)6-5-11-22-21(27)17-8-10-20(23-13-17)26-14-24-25-15-26/h7-10,12-15H,3-6,11H2,1-2H3,(H,22,27)
• InChIKey: QBBLGTMADMGNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-diethoxyphenyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(3,4-diethoxyphenyl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[3-(3,4-diethoxyphenyl)propyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.41892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0826185
• LogD (pH = 7.4): 2.0830312
• Log P: 2.0830364
• 摩尔折射率: 122.7465 cm^3
• 极化性: 41.654728 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.66
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 10