4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine

• ChemBase编号: 839943
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: n1c(onc1c1ccccc1)C1N(c2nc(c3c(nn(c3)C)C)ccn2)CCC1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N7O/c1-14-16(13-27(2)25-14)17-10-11-22-21(23-17)28-12-6-9-18(28)20-24-19(26-29-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3
• InChIKey: HJRLDBPFPROEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.032956
• LogD (pH = 7.4): 4.034328
• Log P: 4.0343456
• 摩尔折射率: 132.6091 cm^3
• 极化性: 42.58151 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.43
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4