4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 336286
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(CN(C(=O)c2n[nH]cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)14-10-19(16(22)13-5-7-17-18-13)8-6-15(21)20(14)9-12-3-4-12/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3,(H,17,18)
• InChIKey: FJYIBRKALNPDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(1H-pyrazol-3-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.313378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2297916
• LogD (pH = 7.4): 1.2292747
• Log P: 1.2298007
• 摩尔折射率: 84.0322 cm^3
• 极化性: 31.858925 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: -0.1
• LOG S: -2.65
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4