2-{1-methyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 817664
• 分子式: C27H28N6O
• 平均质量: 452.55082
• 单一同位素质量: 452.23245955
• SMILES: c1(c2c(n(n1)C)CCN(C2)Cc1c(n[nH]c1)c1ccccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c[nH]nc1c1ccccc1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H28N6O/c1-31-24-12-13-32(16-22-15-28-29-25(22)20-8-3-2-4-9-20)18-23(24)26(30-31)27(34)33-14-11-19-7-5-6-10-21(19)17-33/h2-10,15H,11-14,16-18H2,1H3,(H,28,29)
• InChIKey: AMUGQAOHIJUNLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.892445
• LogD (pH = 7.4): 3.375498
• Log P: 3.583628
• 摩尔折射率: 146.2878 cm^3
• 极化性: 51.56934 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.54
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4