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

• ChemBase编号: 666243
• 分子式: C27H26N6O2
• 平均质量: 466.53434
• 单一同位素质量: 466.2117241
• SMILES: c1(c2c(n(n1)C)CCN(C(=O)c1c(c3ncc[nH]3)cccc1)C2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccccc1c1[nH]ccn1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H26N6O2/c1-31-23-11-15-33(26(34)21-9-5-4-8-20(21)25-28-12-13-29-25)17-22(23)24(30-31)27(35)32-14-10-18-6-2-3-7-19(18)16-32/h2-9,12-13H,10-11,14-17H2,1H3,(H,28,29)
• InChIKey: XJQJFGOUNMRWBW-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 12.354223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9437197
• LogD (pH = 7.4): 2.4903305
• Log P: 2.5092642
• 摩尔折射率: 156.2217 cm^3
• 极化性: 50.425117 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.67
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3