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

• ChemBase编号: 683920
• 分子式: C27H27ClN6O
• 平均质量: 486.99588
• 单一同位素质量: 486.19348719
• SMILES: c1(c2c(n(n1)C)CCN(C2)Cc1n(c2ncc(cc2)Cl)ccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H27ClN6O/c1-31-24-11-13-32(17-22-7-4-12-34(22)25-9-8-21(28)15-29-25)18-23(24)26(30-31)27(35)33-14-10-19-5-2-3-6-20(19)16-33/h2-9,12,15H,10-11,13-14,16-18H2,1H3
• InChIKey: HRNRITDOICMUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-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-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(5-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 2.8553674
• LogD (pH = 7.4): 4.0244527
• Log P: 4.108718
• 摩尔折射率: 160.4275 cm^3
• 极化性: 52.078815 Å^3
• 极化表面积: 59.19 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: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -6.1
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4