N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase编号: 686308
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CCC(=O)NCC2C)cccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1ccccc1n1nc(cc1C)C)C
• InChI: InChI=1S/C18H23N5O2/c1-12-10-13(2)23(21-12)16-7-5-4-6-15(16)20-18(25)22-9-8-17(24)19-11-14(22)3/h4-7,10,14H,8-9,11H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: GUWKIHWMMHYHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.450364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1170231
• LogD (pH = 7.4): 1.1182727
• Log P: 1.1182923
• 摩尔折射率: 97.4467 cm^3
• 极化性: 36.639942 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2