1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 384023
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H26N4O/c1-4-23-16(3)14-17(20-23)19(24)22-11-7-10-21(12-13-22)18-9-6-5-8-15(18)2/h5-6,8-9,14H,4,7,10-13H2,1-3H3
• InChIKey: FDQGNFPHYJSYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8262591
• LogD (pH = 7.4): 2.9510906
• Log P: 2.9529388
• 摩尔折射率: 109.8147 cm^3
• 极化性: 36.321 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3