1-[cyclohexyl(methyl)amino]-3-[2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 605383
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: n1[nH]c(c(c1C)CCNCc1c(OCC(CN(C2CCCCC2)C)O)cccc1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C24H38N4O2/c1-18-23(19(2)27-26-18)13-14-25-15-20-9-7-8-12-24(20)30-17-22(29)16-28(3)21-10-5-4-6-11-21/h7-9,12,21-22,25,29H,4-6,10-11,13-17H2,1-3H3,(H,26,27)
• InChIKey: XBXPBXMKECDDQO-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-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.076873
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3173826
• LogD (pH = 7.4): -0.85047007
• Log P: 3.2097533
• 摩尔折射率: 123.5612 cm^3
• 极化性: 47.738476 Å^3
• 极化表面积: 73.41 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: 4
• 质子供体: 3
• Log P: 3.3
• LOG S: -3.62
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 11