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

• ChemBase编号: 579903
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCOCC(C1)(O)CN1CCCC1)C)C
• InChI: InChI=1S/C19H32N4O3/c1-15(2)10-16-11-17(21(3)20-16)18(24)23-8-9-26-14-19(25,13-23)12-22-6-4-5-7-22/h11,15,25H,4-10,12-14H2,1-3H3
• InChIKey: YGOHAHMGYZGEOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.26389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5569272
• LogD (pH = 7.4): -1.002251
• Log P: 0.6819685
• 摩尔折射率: 112.5654 cm^3
• 极化性: 38.84553 Å^3
• 极化表面积: 70.83 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: 1
• Log P: 0.24
• LOG S: -2.73
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5