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

• ChemBase编号: 717224
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c(n[nH]c2CCN(C(=O)C2N(Cc3c(C2)cccc3)C)C1)C1CCC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H26N4O/c1-24-12-16-6-3-2-5-15(16)11-19(24)21(26)25-10-9-18-17(13-25)20(23-22-18)14-7-4-8-14/h2-3,5-6,14,19H,4,7-13H2,1H3,(H,22,23)
• InChIKey: FJCOTBZYQKUPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8123997
• LogD (pH = 7.4): 2.2300825
• Log P: 2.4004605
• 摩尔折射率: 103.545 cm^3
• 极化性: 39.286636 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.17
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2