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

• ChemBase编号: 536126
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C22H26N4O2/c1-25-13-8-18-17(15-25)20(24-23-18)21(27)26-12-4-9-22(11-14-26)10-7-16-5-2-3-6-19(16)28-22/h2-3,5-7,10H,4,8-9,11-15H2,1H3,(H,23,24)
• InChIKey: GRJSKOBGXLPRGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9066725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51307815
• LogD (pH = 7.4): 1.9208512
• Log P: 2.0883431
• 摩尔折射率: 111.477 cm^3
• 极化性: 41.436985 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.9
• LOG S: -3.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1