1-(2,3-dihydro-1H-inden-2-yl)-4-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1,4-diazepane

• ChemBase编号: 830700
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-15-19(14-22(2)21-15)20(25)24-9-5-8-23(10-11-24)18-12-16-6-3-4-7-17(16)13-18/h3-4,6-7,14,18H,5,8-13H2,1-2H3
• InChIKey: PEUGGCTYCQYUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1,3-dimethylpyrazole-4-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 极化性: 37.735718 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.956845
• LogD (pH = 7.4): 0.8062185
• Log P: 1.8503377
• 摩尔折射率: 111.6876 cm^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.22