4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 759415
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H26N4O3/c22-16(15-13-4-3-5-14(13)18-19-15)21-8-9-24-12-17(23,11-21)10-20-6-1-2-7-20/h23H,1-12H2,(H,18,19)
• InChIKey: GOKNRXXSYMEZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.177988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9697964
• LogD (pH = 7.4): -1.3776065
• Log P: 0.23242708
• 摩尔折射率: 91.6446 cm^3
• 极化性: 34.465206 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.95
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3