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

• ChemBase编号: 476435
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: n1n(cc(c1)CCN(Cc1c(OCC(CN(C2CCCCC2)C)O)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1OCC(CN(C1CCCCC1)C)O)CCc1cnn(c1)C
• InChI: InChI=1S/C24H38N4O2/c1-26(14-13-20-15-25-28(3)16-20)17-21-9-7-8-12-24(21)30-19-23(29)18-27(2)22-10-5-4-6-11-22/h7-9,12,15-16,22-23,29H,4-6,10-11,13-14,17-19H2,1-3H3
• InChIKey: CUMGLYJNEVRSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[2-(1-methyl-1H-pyrazol-4-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): -2.9073539
• LogD (pH = 7.4): -0.055650324
• Log P: 3.3855457
• 摩尔折射率: 134.3307 cm^3
• 极化性: 47.817932 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: 3.18
• LOG S: -3.35
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 11