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

• ChemBase编号: 363121
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1(ncc(c1)CN(CC1N(CCC1)C)C)c1c(C)cccc1
• Canonical SMILES: CN(CC1CCCN1C)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C18H26N4/c1-15-7-4-5-9-18(15)22-13-16(11-19-22)12-20(2)14-17-8-6-10-21(17)3/h4-5,7,9,11,13,17H,6,8,10,12,14H2,1-3H3
• InChIKey: YRLCAOABOCOUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC传统名: methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})[(1-methylpyrrolidin-2-yl)methyl]amine
• 别名: N-methyl-1-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(1-methylpyrrolidin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48188537
• LogD (pH = 7.4): 0.96673113
• Log P: 2.9980915
• 摩尔折射率: 93.2339 cm^3
• 极化性: 36.27645 Å^3
• 极化表面积: 24.3 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: 2.83
• LOG S: -2.79
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5