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

• ChemBase编号: 508270
• 分子式: C27H27N5OS
• 平均质量: 469.60118
• 单一同位素质量: 469.19363151
• SMILES: c1(c2c(n(n1)C)CCN(C2)Cc1sc(nc1)c1ccccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cnc(s1)c1ccccc1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H27N5OS/c1-30-24-12-13-31(17-22-15-28-26(34-22)20-8-3-2-4-9-20)18-23(24)25(29-30)27(33)32-14-11-19-7-5-6-10-21(19)16-32/h2-10,15H,11-14,16-18H2,1H3
• InChIKey: QCIYDMGWYAWZLM-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.692587
• LogD (pH = 7.4): 3.9536817
• Log P: 4.062371
• 摩尔折射率: 157.9303 cm^3
• 极化性: 51.849834 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 4.04
• LOG S: -5.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4