1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase编号: 523615
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-18(2)20-17-21(24(3)23-20)22(27)26-14-8-13-25(15-16-26)12-7-11-19-9-5-4-6-10-19/h4-6,9-10,17-18H,7-8,11-16H2,1-3H3
• InChIKey: NVJBBEBLSRSPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• 别名: 1-[(3-isopropyl-1-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): 0.60094345
• LogD (pH = 7.4): 2.36968
• Log P: 3.358774
• 摩尔折射率: 122.3877 cm^3
• 极化性: 42.23363 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: 2.32
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6