3-cyclopropyl-5-[(2,4-dimethoxy-3-methylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 620440
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(c(c(cc1)OC)C)OC)C1CC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C19H25N3O2/c1-12-17(23-2)7-6-14(19(12)24-3)10-22-9-8-16-15(11-22)18(21-20-16)13-4-5-13/h6-7,13H,4-5,8-11H2,1-3H3,(H,20,21)
• InChIKey: ARWCGBIOPHRRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(2,4-dimethoxy-3-methylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclopropyl-5-[(2,4-dimethoxy-3-methylphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclopropyl-5-(2,4-dimethoxy-3-methylbenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1017939
• LogD (pH = 7.4): 2.5792923
• Log P: 2.7837331
• 摩尔折射率: 96.1565 cm^3
• 极化性: 36.32303 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.99
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5