1-cyclobutanecarbonyl-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepane

• ChemBase编号: 592578
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N2CCN(C(=O)C3CCC3)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C18H28N4O2/c1-3-8-22-13-16(14(2)19-22)18(24)21-10-5-9-20(11-12-21)17(23)15-6-4-7-15/h13,15H,3-12H2,1-2H3
• InChIKey: GYTMVVGSJJUCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.068003
• LogD (pH = 7.4): 1.0681356
• Log P: 1.0681374
• 摩尔折射率: 104.8842 cm^3
• 极化性: 35.368603 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4