1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 842722
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(CCn2c(ccc2C)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)CCn1c(C)ccc1C)C
• InChI: InChI=1S/C20H31N5O/c1-5-6-18-15-19(22(4)21-18)20(26)24-12-9-23(10-13-24)11-14-25-16(2)7-8-17(25)3/h7-8,15H,5-6,9-14H2,1-4H3
• InChIKey: YMYMVSJNMANMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazine
• 别名: 1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5394171
• LogD (pH = 7.4): 2.0323906
• Log P: 2.2470975
• 摩尔折射率: 117.6241 cm^3
• 极化性: 39.77664 Å^3
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.25
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 6