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]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 497017
• 分子式: C27H26N6O2S
• 平均质量: 498.59934
• 单一同位素质量: 498.1837951
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)Cc1ncsc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCc2c(C1)cccc2)Cc1cscn1
• InChI: InChI=1S/C27H26N6O2S/c34-25(13-22-17-36-18-29-22)31-12-9-24-23(16-31)26(30-33(24)15-21-7-3-4-10-28-21)27(35)32-11-8-19-5-1-2-6-20(19)14-32/h1-7,10,17-18H,8-9,11-16H2
• InChIKey: MVGFWCRNFRMMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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]-2-(1,3-thiazol-4-yl)ethan-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-(1,3-thiazol-4-yl)ethanone
• 别名: 2-{[1-(2-pyridinylmethyl)-5-(1,3-thiazol-4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1619754
• LogD (pH = 7.4): 2.2153175
• Log P: 2.2160451
• 摩尔折射率: 148.9866 cm^3
• 极化性: 51.891243 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.89
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5