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

• ChemBase编号: 604031
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: n1(nc(cc1C)C)CCN(Cc1cc(OCC(CN(C2CCCCC2)C)O)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O)CCn1nc(cc1C)C
• InChI: InChI=1S/C25H40N4O2/c1-20-15-21(2)29(26-20)14-13-27(3)17-22-9-8-12-25(16-22)31-19-24(30)18-28(4)23-10-6-5-7-11-23/h8-9,12,15-16,23-24,30H,5-7,10-11,13-14,17-19H2,1-4H3
• InChIKey: KIPYOOZCHQTXTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.641601
• LogD (pH = 7.4): 0.22958298
• Log P: 3.5050638
• 摩尔折射率: 138.7933 cm^3
• 极化性: 49.57987 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.05
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 11