1-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 864015
• 分子式: C24H24N8O2
• 平均质量: 456.49976
• 单一同位素质量: 456.20222205
• SMILES: c1(c2c(n(n1)C)CCN(C2)C(=O)Cc1cn2c(ncn2)nc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C24H24N8O2/c1-29-20-7-9-30(21(33)10-16-11-25-24-26-15-27-32(24)12-16)14-19(20)22(28-29)23(34)31-8-6-17-4-2-3-5-18(17)13-31/h2-5,11-12,15H,6-10,13-14H2,1H3
• InChIKey: PAFSRKLECWVXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• 别名: 2-{[1-methyl-5-([1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8224344
• LogD (pH = 7.4): 0.8224361
• Log P: 0.8224361
• 摩尔折射率: 149.7636 cm^3
• 极化性: 46.632057 Å^3
• 极化表面积: 101.52 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: 8
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.02
• 极化表面积: 101.52 Å^2
• 可自由旋转的化学键: 3