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

• ChemBase编号: 354326
• 分子式: C16H25ClN4O3
• 平均质量: 356.8477
• 单一同位素质量: 356.16151836
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H25ClN4O3/c17-14-9-18-21(10-14)6-3-15(22)20-7-8-24-13-16(23,12-20)11-19-4-1-2-5-19/h9-10,23H,1-8,11-13H2
• InChIKey: GKPYCAQMNOOREW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2645855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3832788
• LogD (pH = 7.4): -1.833651
• Log P: -0.14006858
• 摩尔折射率: 102.6525 cm^3
• 极化性: 35.646927 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: 1.36
• LOG S: -2.7
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5