{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}({[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl})amine

• ChemBase编号: 582356
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: n1(c(c(cn1)C(NCc1n[nH]c(c1)CC(C)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(Cc1[nH]nc(c1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C24H29N5/c1-16(2)12-20-13-21(28-27-20)14-25-17(3)23-15-26-29(18(23)4)24-11-7-9-19-8-5-6-10-22(19)24/h5-11,13,15-17,25H,12,14H2,1-4H3,(H,27,28)
• InChIKey: ALTSLYNQVBVIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}({[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl})amine
• IUPAC传统名: {1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}({[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl})amine
• 别名: N-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.357038
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9356043
• LogD (pH = 7.4): 4.5041003
• Log P: 4.7868266
• 摩尔折射率: 120.2875 cm^3
• 极化性: 47.514782 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.25
• LOG S: -6.1
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6