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

• ChemBase编号: 513062
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: n1(nc(cc1C)C)CCNCc1c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCn1nc(cc1C)C
• InChI: InChI=1S/C24H38N4O2/c1-19-15-20(2)28(26-19)14-13-25-16-21-9-7-8-12-24(21)30-18-23(29)17-27(3)22-10-5-4-6-11-22/h7-9,12,15,22-23,25,29H,4-6,10-11,13-14,16-18H2,1-3H3
• InChIKey: DYIWLBTVLYXQQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.099528
• LogD (pH = 7.4): -0.31954485
• Log P: 3.122016
• 摩尔折射率: 133.4986 cm^3
• 极化性: 47.736446 Å^3
• 极化表面积: 62.55 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: 5
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.04
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 11