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

• ChemBase编号: 793968
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: n1[nH]c(c(c1C)CCNCc1cc(OCC(CN2CCCCCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H36N4O2/c1-18-23(19(2)26-25-18)10-11-24-15-20-8-7-9-22(14-20)29-17-21(28)16-27-12-5-3-4-6-13-27/h7-9,14,21,24,28H,3-6,10-13,15-17H2,1-2H3,(H,25,26)
• InChIKey: NAMAWESKGUJBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azepanyl)-3-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.076534
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.794866
• LogD (pH = 7.4): -1.2989811
• Log P: 2.7054176
• 摩尔折射率: 119.29 cm^3
• 极化性: 45.894844 Å^3
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.87
• LOG S: -3.55
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 10