1-methyl-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}azepane

• ChemBase编号: 778271
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C(=O)C2N(C)CCCCC2)Cc2c(n[nH]c2)CC1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C14H22N4O/c1-17-7-4-2-3-5-13(17)14(19)18-8-6-12-11(10-18)9-15-16-12/h9,13H,2-8,10H2,1H3,(H,15,16)
• InChIKey: OUEVAEKCDUWRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}azepane
• IUPAC传统名: 1-methyl-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}azepane
• 别名: 5-[(1-methyl-2-azepanyl)carbonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7690613
• LogD (pH = 7.4): 0.0043569133
• Log P: 0.9138224
• 摩尔折射率: 75.2084 cm^3
• 极化性: 28.668047 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.98
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1