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

• ChemBase编号: 629527
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(c(nn(c1)CCN1CCCC1)C)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1nn(cc1CN1CCCC1c1ccccn1)CCN1CCCC1
• InChI: InChI=1S/C20H29N5/c1-17-18(16-25(22-17)14-13-23-10-4-5-11-23)15-24-12-6-8-20(24)19-7-2-3-9-21-19/h2-3,7,9,16,20H,4-6,8,10-15H2,1H3
• InChIKey: CMJXKJFKSDNHQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7950242
• LogD (pH = 7.4): 0.3959951
• Log P: 2.104341
• 摩尔折射率: 112.8755 cm^3
• 极化性: 39.3696 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6