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

• ChemBase编号: 668671
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: c1(c2c(n(n1)C)CCN(C(=O)C1Cc3c(OC1)cccc3)C2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H28N4O3/c1-29-23-11-13-31(26(32)21-14-19-7-4-5-9-24(19)34-17-21)16-22(23)25(28-29)27(33)30-12-10-18-6-2-3-8-20(18)15-30/h2-9,21H,10-17H2,1H3
• InChIKey: BTXJHWHANHUGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-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-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.650818
• LogD (pH = 7.4): 2.6508188
• Log P: 2.6508188
• 摩尔折射率: 141.3688 cm^3
• 极化性: 49.03448 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -5.47
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2