1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 370194
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)Cc1sccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1)Cc1cccs1
• InChI: InChI=1S/C23H25N5O3S/c29-21(14-18-5-3-13-32-18)27-8-6-20-19(16-27)22(23(30)26-9-11-31-12-10-26)25-28(20)15-17-4-1-2-7-24-17/h1-5,7,13H,6,8-12,14-16H2
• InChIKey: INEHTEBIEJSZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-2-yl)ethanone
• 别名: 3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-5-(2-thienylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0475483
• LogD (pH = 7.4): 1.1006963
• Log P: 1.1014212
• 摩尔折射率: 132.1924 cm^3
• 极化性: 45.751476 Å^3
• 极化表面积: 80.56 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: 1.55
• LOG S: -3.51
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5