1-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 485469
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C18H20N6O2/c1-12-9-19-17(25)6-7-24(12)18(26)15-8-13(21-22-15)10-23-11-20-14-4-2-3-5-16(14)23/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,25)(H,21,22)
• InChIKey: OSYMIXSTAGPZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.478098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.207342
• LogD (pH = 7.4): 0.4832298
• Log P: 0.49246064
• 摩尔折射率: 96.4952 cm^3
• 极化性: 37.185387 Å^3
• 极化表面积: 95.91 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: 2
• Log P: -1.91
• LOG S: -1.45
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3