1-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 380606
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N6O2/c1-22-10-11-24-17(22)14(12-20-24)18(26)23-8-6-13(7-9-23)25-16-5-3-2-4-15(16)21-19(25)27/h2-5,10-13H,6-9H2,1H3,(H,21,27)
• InChIKey: NIASHKACMYSDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4103793
• LogD (pH = 7.4): 1.4103782
• Log P: 1.4103795
• 摩尔折射率: 112.0968 cm^3
• 极化性: 37.13103 Å^3
• 极化表面积: 74.88 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: 1
• Log P: 0.11
• LOG S: -3.25
• 极化表面积: 80.33 Å^2
• 可自由旋转的化学键: 2