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

• ChemBase编号: 541158
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: c1(cn(nc1)C)CN(Cc1c(OCC(CN(C2CCCCC2)C)O)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1OCC(CN(C1CCCCC1)C)O)Cc1cnn(c1)C
• InChI: InChI=1S/C24H38N4O2/c1-4-28(16-20-14-25-27(3)15-20)17-21-10-8-9-13-24(21)30-19-23(29)18-26(2)22-11-6-5-7-12-22/h8-10,13-15,22-23,29H,4-7,11-12,16-19H2,1-3H3
• InChIKey: XZFAXBGQDITLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-({ethyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.95865
• LogD (pH = 7.4): 0.77149075
• Log P: 3.4536927
• 摩尔折射率: 134.3243 cm^3
• 极化性: 47.893673 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: 3.61
• LOG S: -2.36
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10