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

• ChemBase编号: 696302
• 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)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H30N6O2/c1-5-7-8-17-21-24(19(27)23(17)6-2)13-18(26)22-10-9-16(12-22)25-15(4)11-14(3)20-25/h11,16H,5-10,12-13H2,1-4H3
• InChIKey: PASKCEKAFTZTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-2-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-ethyl-1,2,4-triazol-3-one
• 别名: 5-butyl-2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.557307
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4583157
• LogD (pH = 7.4): 1.461047
• Log P: 1.461082
• 摩尔折射率: 114.5369 cm^3
• 极化性: 39.300518 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: 0.73
• LOG S: -2.55
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 7