N-cyclopropyl-2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 689180
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2cc(C(=O)NC3CC3)ccn2)CC1)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)c2nccc(c2)C(=O)NC2CC2)n[nH]c1=O
• InChI: InChI=1S/C19H26N6O2/c1-2-25-17(22-23-19(25)27)11-13-6-9-24(10-7-13)16-12-14(5-8-20-16)18(26)21-15-3-4-15/h5,8,12-13,15H,2-4,6-7,9-11H2,1H3,(H,21,26)(H,23,27)
• InChIKey: FXHBEZDAELETDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-piperidinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 10.517652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4429642
• LogD (pH = 7.4): 1.50251
• Log P: 1.5036391
• 摩尔折射率: 102.9537 cm^3
• 极化性: 38.27147 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 2
• Log P: -2.35
• LOG S: -1.2
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6