1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 590992
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)16-11-22(9-8-17(24)23(16)10-13-6-7-13)19(25)18-14-4-3-5-15(14)20-21-18/h12-13,16H,3-11H2,1-2H3,(H,20,21)
• InChIKey: AUQXAAUZAADMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.938953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0015755
• LogD (pH = 7.4): 2.0015798
• Log P: 2.00158
• 摩尔折射率: 96.9449 cm^3
• 极化性: 36.491512 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.02
• LOG S: -2.58
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4