2-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methylazepane

• ChemBase编号: 481032
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(n[nH]c2CCN(C(=O)C2N(C)CCCCC2)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C21H28N4O2/c1-24-11-5-3-4-9-19(24)21(26)25-12-10-18-17(14-25)20(23-22-18)15-7-6-8-16(13-15)27-2/h6-8,13,19H,3-5,9-12,14H2,1-2H3,(H,22,23)
• InChIKey: YMYMOTKNOAAQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35759526
• LogD (pH = 7.4): 1.405294
• Log P: 2.4507031
• 摩尔折射率: 107.0015 cm^3
• 极化性: 42.138393 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 3.0
• LOG S: -2.92
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2