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

• ChemBase编号: 366634
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: c1c(N2CC(CNC(=O)c3cc(n4cnnc4)ncc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H20N8O2/c1-24-17(27)7-15(9-23-24)25-5-3-13(10-25)8-20-18(28)14-2-4-19-16(6-14)26-11-21-22-12-26/h2,4,6-7,9,11-13H,3,5,8,10H2,1H3,(H,20,28)
• InChIKey: XTBLVJTWAQSPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.550173
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2767229
• LogD (pH = 7.4): -1.2763922
• Log P: -1.276388
• 摩尔折射率: 116.4873 cm^3
• 极化性: 37.673737 Å^3
• 极化表面积: 108.61 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: -1.82
• LOG S: -1.73
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 5