1-(furan-2-carbonyl)-4-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-1,4-diazepane

• ChemBase编号: 568163
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-23-18(15-17(22-23)16-7-3-2-4-8-16)20(26)24-10-6-11-25(13-12-24)21(27)19-9-5-14-28-19/h2-5,7-9,14-15H,6,10-13H2,1H3
• InChIKey: GWBMKCVERYYWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-(2-methyl-5-phenylpyrazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(2-furoyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7005559
• LogD (pH = 7.4): 1.7005696
• Log P: 1.7005699
• 摩尔折射率: 116.723 cm^3
• 极化性: 40.464928 Å^3
• 极化表面积: 71.58 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.35
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 3