1-methyl-4-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)-1H-pyrazole

• ChemBase编号: 786020
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1c(ccn1CCC1N(CCC1)C)c1cc(c2cn(nc2)C)ccc1
• Canonical SMILES: CN1CCCC1CCn1ccc(n1)c1cccc(c1)c1cnn(c1)C
• InChI: InChI=1S/C20H25N5/c1-23-10-4-7-19(23)8-11-25-12-9-20(22-25)17-6-3-5-16(13-17)18-14-21-24(2)15-18/h3,5-6,9,12-15,19H,4,7-8,10-11H2,1-2H3
• InChIKey: VVUISSKUXKRDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-methyl-4-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazol-3-yl}phenyl)pyrazole
• 别名: 3-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-1-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39419672
• LogD (pH = 7.4): 0.6113171
• Log P: 3.0534358
• 摩尔折射率: 123.8609 cm^3
• 极化性: 41.31263 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.54
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5