1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

• ChemBase编号: 787661
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c1(c(nn(c1)CC)C)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H30N4/c1-3-25-16-20(17(2)22-25)15-23-9-6-10-24(12-11-23)21-13-18-7-4-5-8-19(18)14-21/h4-5,7-8,16,21H,3,6,9-15H2,1-2H3
• InChIKey: GBOCWHXRLBASKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.65437615
• LogD (pH = 7.4): 0.6634562
• Log P: 2.85055
• 摩尔折射率: 116.1071 cm^3
• 极化性: 40.131382 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.88
• LOG S: -3.12
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4