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

• ChemBase编号: 762071
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c2nc(no2)c2ccc(n3c(cc(n3)C)N)cc2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)c1onc(n1)c1ccc(cc1)n1nc(cc1N)C)C
• InChI: InChI=1S/C19H21N7O/c1-4-5-14-11-16(25(3)23-14)19-21-18(24-27-19)13-6-8-15(9-7-13)26-17(20)10-12(2)22-26/h6-11H,4-5,20H2,1-3H3
• InChIKey: AGKJZICPJXBYEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0660605
• LogD (pH = 7.4): 3.0777528
• Log P: 3.077904
• 摩尔折射率: 136.694 cm^3
• 极化性: 39.98666 Å^3
• 极化表面积: 100.58 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.56
• 极化表面积: 100.58 Å^2
• 可自由旋转的化学键: 5