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

• ChemBase编号: 520862
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ccccc1CN1CCCC1=O)C
• InChI: InChI=1S/C20H26N4O/c1-3-10-24-15-19(16(2)22-24)13-21-12-17-7-4-5-8-18(17)14-23-11-6-9-20(23)25/h3-5,7-8,15,21H,1,6,9-14H2,2H3
• InChIKey: CZGCHXMFHJQOCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69240946
• LogD (pH = 7.4): 1.0308884
• Log P: 1.9418418
• 摩尔折射率: 112.2854 cm^3
• 极化性: 38.66676 Å^3
• 极化表面积: 50.16 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: 0.62
• LOG S: -2.2
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8