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

• ChemBase编号: 832117
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-3-25-20(17-18(2)22-25)21(26)24-14-8-13-23(15-16-24)12-7-11-19-9-5-4-6-10-19/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3
• InChIKey: VSABZFWJQQTNEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28698626
• LogD (pH = 7.4): 1.4816678
• Log P: 2.47206
• 摩尔折射率: 117.9349 cm^3
• 极化性: 40.390804 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6