1-[2-methoxy-4-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 596038
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c(n[nH]c1)C)CN(Cc1cc(c(OCC(CN2CCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN(Cc1c[nH]nc1C)C
• InChI: InChI=1S/C21H32N4O3/c1-16-18(11-22-23-16)13-24(2)12-17-6-7-20(21(10-17)27-3)28-15-19(26)14-25-8-4-5-9-25/h6-7,10-11,19,26H,4-5,8-9,12-15H2,1-3H3,(H,22,23)
• InChIKey: JOCSGUINKUENMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02314
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6995847
• LogD (pH = 7.4): -0.34822136
• Log P: 1.5534344
• 摩尔折射率: 111.9412 cm^3
• 极化性: 43.03961 Å^3
• 极化表面积: 73.85 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: 2
• Log P: 2.54
• LOG S: -3.19
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10