4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(2-methylphenyl)pyridine

• ChemBase编号: 522731
• 分子式: C24H28N4
• 平均质量: 372.50592
• 单一同位素质量: 372.23139692
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(c2cc(c3c(C)cccc3)ncc2)CC1
• Canonical SMILES: Cc1ccccc1c1nccc(c1)C1CCN(C1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C24H28N4/c1-17-5-3-4-6-22(17)23-13-19(9-11-25-23)20-10-12-28(15-20)16-21-14-26-27(2)24(21)18-7-8-18/h3-6,9,11,13-14,18,20H,7-8,10,12,15-16H2,1-2H3
• InChIKey: UFSRDJONNRTQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(2-methylphenyl)pyridine
• IUPAC传统名: 4-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(2-methylphenyl)pyridine
• 别名: 4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(2-methylphenyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88576347
• LogD (pH = 7.4): 2.387361
• Log P: 4.199232
• 摩尔折射率: 125.6033 cm^3
• 极化性: 45.019066 Å^3
• 极化表面积: 33.95 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: 3.75
• LOG S: -4.11
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5