3-(5-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 419747
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(C(=O)N2C(c3nc(no3)c3cnccc3)CCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC1c1onc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C20H24N6O2/c1-13(2)10-15-11-17(25(3)23-15)20(27)26-9-5-7-16(26)19-22-18(24-28-19)14-6-4-8-21-12-14/h4,6,8,11-13,16H,5,7,9-10H2,1-3H3
• InChIKey: KTCLTBPSZZFGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3964326
• LogD (pH = 7.4): 2.402215
• Log P: 2.4022894
• 摩尔折射率: 127.1749 cm^3
• 极化性: 39.769993 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.82
• LOG S: -3.53
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5