5-(3,5-dichloro-4-methylbenzoyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 355339
• 分子式: C14H13Cl2N3O
• 平均质量: 310.17852
• 单一同位素质量: 309.04356741
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C14H13Cl2N3O/c1-8-11(15)4-9(5-12(8)16)14(20)19-3-2-13-10(7-19)6-17-18-13/h4-6H,2-3,7H2,1H3,(H,17,18)
• InChIKey: HIGAFMZFCBRCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dichloro-4-methylbenzoyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(3,5-dichloro-4-methylbenzoyl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3,5-dichloro-4-methylbenzoyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0910637
• LogD (pH = 7.4): 3.0911171
• Log P: 3.091118
• 摩尔折射率: 80.6124 cm^3
• 极化性: 29.925716 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.59
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1