1-[2-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 624133
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(c(n(nc1)C)C)CN(Cc1c(cc(cc1)OC)OCC(CN1CCCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C22H34N4O3/c1-17-19(12-23-25(17)3)14-24(2)13-18-7-8-21(28-4)11-22(18)29-16-20(27)15-26-9-5-6-10-26/h7-8,11-12,20,27H,5-6,9-10,13-16H2,1-4H3
• InChIKey: AFXJIAPZOVZXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(2-{[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-5-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.067291
• LogD (pH = 7.4): 0.040761877
• Log P: 1.7453016
• 摩尔折射率: 127.7154 cm^3
• 极化性: 44.800182 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.14
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10