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

• ChemBase编号: 341405
• 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)CNCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCN1CCC(C1)c1ccccc1C)C
• InChI: InChI=1S/C21H30N4/c1-4-11-25-16-20(18(3)23-25)14-22-10-13-24-12-9-19(15-24)21-8-6-5-7-17(21)2/h4-8,16,19,22H,1,9-15H2,2-3H3
• InChIKey: SHKPBSKGNVQWGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08072648
• LogD (pH = 7.4): 1.5454267
• Log P: 3.258715
• 摩尔折射率: 117.1315 cm^3
• 极化性: 40.717308 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.66
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8