2,2-dimethyl-1-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 366754
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)C(C)(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)Cc1ccccn1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H31N5O2/c1-27(2,3)26(34)31-15-12-23-22(18-31)24(29-32(23)17-21-10-6-7-13-28-21)25(33)30-14-11-19-8-4-5-9-20(19)16-30/h4-10,13H,11-12,14-18H2,1-3H3
• InChIKey: QRAKEWRHTHCBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
• 别名: 2-{[5-(2,2-dimethylpropanoyl)-1-(2-pyridinylmethyl)-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): 3.082728
• LogD (pH = 7.4): 3.1358736
• Log P: 3.1365986
• 摩尔折射率: 143.1307 cm^3
• 极化性: 50.02675 Å^3
• 极化表面积: 71.33 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: 1.49
• LOG S: -4.53
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4