N-phenyl-3-{[2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl]formamido}propanamide

• ChemBase编号: 633027
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1(c2cc(C(=O)NCCC(=O)Nc3ccccc3)ccn2)cnnc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C17H16N6O2/c24-16(22-14-4-2-1-3-5-14)7-9-19-17(25)13-6-8-18-15(10-13)23-11-20-21-12-23/h1-6,8,10-12H,7,9H2,(H,19,25)(H,22,24)
• InChIKey: KAVFCNGAYPRABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-3-{[2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl]formamido}propanamide
• IUPAC传统名: N-phenyl-3-{[2-(1,2,4-triazol-4-yl)pyridin-4-yl]formamido}propanamide
• 别名: N-(3-anilino-3-oxopropyl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.998689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37602404
• LogD (pH = 7.4): 0.37635374
• Log P: 0.37635806
• 摩尔折射率: 105.4156 cm^3
• 极化性: 34.15094 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.86
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6