2-methyl-1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 687574
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)16-18-5-7-22(16)10-13-8-14(21-20-13)17(25)23-6-4-15(24)19-9-12(23)3/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: KPLTYMNLLNAEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.500941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.507363
• LogD (pH = 7.4): 0.3058334
• Log P: 0.45431927
• 摩尔折射率: 94.1816 cm^3
• 极化性: 35.17639 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.62
• LOG S: -0.78
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4