5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase编号: 523299
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C15H20N6O/c1-10-7-11-8-20(5-2-6-21(11)19-10)15(22)14-13-12(3-4-16-14)17-9-18-13/h7,9,14,16H,2-6,8H2,1H3,(H,17,18)
• InChIKey: LGSRFMVSVKAYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 2-methyl-5-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 12.888794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3161497
• LogD (pH = 7.4): -1.1531037
• Log P: -1.0473485
• 摩尔折射率: 93.5132 cm^3
• 极化性: 31.254475 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.66
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 1