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

• ChemBase编号: 592504
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c1(c(c[nH]n1)CNCCC1N(CCC1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCCC1CCNCc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C21H26N4/c1-25-13-5-8-18(25)11-12-22-14-17-15-23-24-21(17)20-10-4-7-16-6-2-3-9-19(16)20/h2-4,6-7,9-10,15,18,22H,5,8,11-14H2,1H3,(H,23,24)
• InChIKey: ZXUYECADYYAJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-methylpyrrolidin-2-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(1-methylpyrrolidin-2-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 2-(1-methyl-2-pyrrolidinyl)-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.396827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3949995
• LogD (pH = 7.4): 0.02889426
• Log P: 3.4025
• 摩尔折射率: 104.3035 cm^3
• 极化性: 42.837536 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 3.81
• LOG S: -2.56
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 6