4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 465570
• 分子式: C19H32N4O4
• 平均质量: 380.48178
• 单一同位素质量: 380.24235552
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C19H32N4O4/c1-3-26-11-9-23-17(12-16(2)20-23)18(24)22-8-10-27-15-19(25,14-22)13-21-6-4-5-7-21/h12,25H,3-11,13-15H2,1-2H3
• InChIKey: MRCMFNYOHKTBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263889
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6788704
• LogD (pH = 7.4): -2.123762
• Log P: -0.44032267
• 摩尔折射率: 114.581 cm^3
• 极化性: 39.56621 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -3.15
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 7