N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 511401
• 分子式: C17H14N8O
• 平均质量: 346.34606
• 单一同位素质量: 346.12905711
• SMILES: n1(c2ncc(C(=O)NCc3c(n4cncc4)nccc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C17H14N8O/c26-17(14-3-4-15(20-9-14)25-11-22-23-12-25)21-8-13-2-1-5-19-16(13)24-7-6-18-10-24/h1-7,9-12H,8H2,(H,21,26)
• InChIKey: NWYBQVLCPKIBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.317861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35995302
• LogD (pH = 7.4): 0.067607224
• Log P: 0.09148282
• 摩尔折射率: 117.0719 cm^3
• 极化性: 34.79089 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.57
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5