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

• ChemBase编号: 678027
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nn(cc1)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-21-14-10-18(20-21)19(24)23-13-6-12-22(15-16-23)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,10,14H,5-6,9,11-13,15-16H2,1H3
• InChIKey: XABNRYRCQIAQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-3-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC传统名: 1-(1-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• 别名: 1-[(1-methyl-1H-pyrazol-3-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): -0.2449192
• LogD (pH = 7.4): 1.5280259
• Log P: 2.4497309
• 摩尔折射率: 108.3453 cm^3
• 极化性: 36.788433 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.42
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5