methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 580967
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1ccccc1CN1CCCC1)C)C
• InChI: InChI=1S/C21H30N4/c1-4-11-25-17-21(18(2)22-25)15-23(3)14-19-9-5-6-10-20(19)16-24-12-7-8-13-24/h4-6,9-10,17H,1,7-8,11-16H2,2-3H3
• InChIKey: MWIHOFQYFJMOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.45
• 极化表面积: 24.3 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9633824
• LogD (pH = 7.4): 1.0571666
• Log P: 3.27679
• 摩尔折射率: 117.9546 cm^3
• 极化性: 40.870502 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8