{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(1-ethylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 866244
• 分子式: C24H29ClN4O
• 平均质量: 424.96626
• 单一同位素质量: 424.20298925
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCC1CN(CC1)CC)c1c(Cl)cccc1
• Canonical SMILES: CCN1CCC(C1)CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C24H29ClN4O/c1-3-28-13-12-18(16-28)14-26-15-19-17-29(20-8-10-21(30-2)11-9-20)27-24(19)22-6-4-5-7-23(22)25/h4-11,17-18,26H,3,12-16H2,1-2H3
• InChIKey: ZRGMBGUBVCLYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(1-ethylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[(1-ethylpyrrolidin-3-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(1-ethyl-3-pyrrolidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2939327
• LogD (pH = 7.4): 1.0934156
• Log P: 4.538065
• 摩尔折射率: 124.0178 cm^3
• 极化性: 49.848354 Å^3
• 极化表面积: 42.32 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: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.64
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6