2-(3,5-dimethyl-4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 557449
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(c(n(nc1C)CCO)C)CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCCOC(C1)CN1CCCC1)C
• InChI: InChI=1S/C18H32N4O2/c1-15-18(16(2)22(19-15)9-10-23)14-21-8-5-11-24-17(13-21)12-20-6-3-4-7-20/h17,23H,3-14H2,1-2H3
• InChIKey: RPFKDGXWKMHHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3,5-dimethyl-4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3,5-dimethyl-4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1543736
• LogD (pH = 7.4): -1.6401958
• Log P: 0.30900046
• 摩尔折射率: 108.7078 cm^3
• 极化性: 37.42503 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.84
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6