N-ethyl-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: 504672
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2cc(C(=O)NCC)ccn2)CC1)CC
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H26N6O2/c1-3-19-17(25)14-5-8-20-15(12-14)23-9-6-13(7-10-23)11-16-21-22-18(26)24(16)4-2/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,19,25)(H,22,26)
• InChIKey: BXHDGLYPSOWUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-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-ethyl-2-{4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: N-ethyl-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: 10.517638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3332561
• LogD (pH = 7.4): 1.3937393
• Log P: 1.3948826
• 摩尔折射率: 100.4911 cm^3
• 极化性: 37.155632 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: -2.18
• LOG S: -1.26
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6