3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 594235
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(CN2CCCC2)(O)COCC1)C)C
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H30N4O3/c1-14-15(2)19-20-16(14)5-6-17(23)22-9-10-25-13-18(24,12-22)11-21-7-3-4-8-21/h24H,3-13H2,1-2H3,(H,19,20)
• InChIKey: XRZJFWZZMRVBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.157004
• LogD (pH = 7.4): -1.607155
• Log P: 0.08643027
• 摩尔折射率: 97.5234 cm^3
• 极化性: 37.217854 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.04
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5