1-cyclobutanecarbonyl-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1,4-diazepane

• ChemBase编号: 394501
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H24N4O2/c22-16(13-3-1-4-13)20-7-2-8-21(10-9-20)17(23)15-11-14(18-19-15)12-5-6-12/h11-13H,1-10H2,(H,18,19)
• InChIKey: NKEXOHGLUJMYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(cyclobutylcarbonyl)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.686332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76481074
• LogD (pH = 7.4): 0.7627416
• Log P: 0.7649283
• 摩尔折射率: 87.6723 cm^3
• 极化性: 32.893726 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.82
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3