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

• ChemBase编号: 603985
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: n1(nc(cc1C)C)CCN(Cc1cc(c(OCC(CN2CCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C23H36N4O3/c1-18-13-19(2)27(24-18)12-11-25(3)15-20-7-8-22(23(14-20)29-4)30-17-21(28)16-26-9-5-6-10-26/h7-8,13-14,21,28H,5-6,9-12,15-17H2,1-4H3
• InChIKey: VGFMYPGFYPYQEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7756877
• LogD (pH = 7.4): -0.34059766
• Log P: 1.9539195
• 摩尔折射率: 131.7833 cm^3
• 极化性: 46.56637 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.0
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10