3-butyl-4-ethyl-1-{2-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 345241
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1C(c2nn(cc2)C)CCCC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCCCC1c1ccn(n1)C
• InChI: InChI=1S/C19H30N6O2/c1-4-6-10-17-21-25(19(27)23(17)5-2)14-18(26)24-12-8-7-9-16(24)15-11-13-22(3)20-15/h11,13,16H,4-10,12,14H2,1-3H3
• InChIKey: AHVRXZFLRSNGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-{2-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-4-ethyl-2-{2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-2-{2-[2-(1-methyl-1H-pyrazol-3-yl)-1-piperidinyl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.482806
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.248458
• LogD (pH = 7.4): 2.2484946
• Log P: 2.248495
• 摩尔折射率: 114.1178 cm^3
• 极化性: 39.37439 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.52
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 7