2-[5-(2,3-dihydro-1H-inden-2-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 413903
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: c1(c2c(n(n1)C)CCN(C2)C1Cc2c(C1)cccc2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C1Cc2c(C1)cccc2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H28N4O/c1-28-24-11-13-29(22-14-19-7-3-4-8-20(19)15-22)17-23(24)25(27-28)26(31)30-12-10-18-6-2-5-9-21(18)16-30/h2-9,22H,10-17H2,1H3
• InChIKey: HOJUXWWUXLBQPR-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91954464
• LogD (pH = 7.4): 2.6914575
• Log P: 3.634685
• 摩尔折射率: 135.571 cm^3
• 极化性: 46.603905 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -5.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2