3-methyl-1-(4-{5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)-1H-pyrazol-5-amine

• ChemBase编号: 399985
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c(cc(n1)C)N)c1ccc(c2nc(on2)CCc2c(n(nc2C)C)C)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)c1noc(n1)CCc1c(C)nn(c1C)C)N
• InChI: InChI=1S/C20H23N7O/c1-12-11-18(21)27(23-12)16-7-5-15(6-8-16)20-22-19(28-25-20)10-9-17-13(2)24-26(4)14(17)3/h5-8,11H,9-10,21H2,1-4H3
• InChIKey: JHFQZWLMBGZFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-{5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)-1H-pyrazol-5-amine
• IUPAC传统名: 5-methyl-2-(4-{5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)pyrazol-3-amine
• 别名: 3-methyl-1-(4-{5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}phenyl)-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.658075
• LogD (pH = 7.4): 2.6724243
• Log P: 2.6726093
• 摩尔折射率: 131.4003 cm^3
• 极化性: 40.897305 Å^3
• 极化表面积: 100.58 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.59
• 极化表面积: 100.58 Å^2
• 可自由旋转的化学键: 5