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

• ChemBase编号: 553659
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1n(cc(c1)CNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC)CC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCc1cnn(c1)CC
• InChI: InChI=1S/C21H32N4O3/c1-3-25-14-18(13-23-25)12-22-11-17-6-7-20(27-2)21(10-17)28-16-19(26)15-24-8-4-5-9-24/h6-7,10,13-14,19,22,26H,3-5,8-9,11-12,15-16H2,1-2H3
• InChIKey: HSNUNOQGAGJERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[(1-ethylpyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• LogD (pH = 7.4): -0.8971475
• Log P: 1.5195003
• 摩尔折射率: 122.0196 cm^3
• 极化性: 43.038982 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.078949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.272993

Provided by Chembridge

• Log P: 0.89
• LOG S: -2.65
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 2