4-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 864225
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(=O)N(CC2CC2)CC1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C17H24N4O2/c22-15-7-8-20(9-10-21(15)11-12-5-6-12)17(23)16-13-3-1-2-4-14(13)18-19-16/h12H,1-11H2,(H,18,19)
• InChIKey: OIOZLZNXRUHAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 11.329181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78594893
• LogD (pH = 7.4): 0.78600025
• Log P: 0.7860514
• 摩尔折射率: 87.9257 cm^3
• 极化性: 32.818916 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: 1.69
• LOG S: -2.8
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3