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

• ChemBase编号: 510625
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(CN(CC)CC)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC1CN(CC)CC)C
• InChI: InChI=1S/C17H30N4/c1-5-10-21-13-16(15(4)18-21)12-20-11-8-9-17(20)14-19(6-2)7-3/h5,13,17H,1,6-12,14H2,2-4H3
• InChIKey: LZLKZQDRMZLTSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4022346
• LogD (pH = 7.4): -0.1327603
• Log P: 2.4029477
• 摩尔折射率: 101.9858 cm^3
• 极化性: 34.940742 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.09
• LOG S: -2.95
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8