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

• ChemBase编号: 507420
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: n1(nccc1)CCN(Cc1c(OCC(CN(C2CCCCC2)C)O)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1OCC(CN(C1CCCCC1)C)O)CCn1cccn1
• InChI: InChI=1S/C24H38N4O2/c1-3-27(16-17-28-15-9-14-25-28)18-21-10-7-8-13-24(21)30-20-23(29)19-26(2)22-11-5-4-6-12-22/h7-10,13-15,22-23,29H,3-6,11-12,16-20H2,1-2H3
• InChIKey: SYLOHLFJUOEJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-({ethyl[2-(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: 1
• LogD (pH = 5.5): -2.4080524
• LogD (pH = 7.4): 0.45772725
• Log P: 3.5309403
• 摩尔折射率: 133.8007 cm^3
• 极化性: 47.897682 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 12
• 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: -2.99
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 11