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

• ChemBase编号: 336357
• 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)Cc1cscc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1)Cc1cscc1
• InChI: InChI=1S/C23H25N5O3S/c29-21(13-17-5-12-32-16-17)27-7-4-20-19(15-27)22(23(30)26-8-10-31-11-9-26)25-28(20)14-18-3-1-2-6-24-18/h1-3,5-6,12,16H,4,7-11,13-15H2
• InChIKey: JZRNOQFKMYKCPK-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-3-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-3-yl)ethanone
• 别名: 3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-5-(3-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): 0.91510886
• LogD (pH = 7.4): 0.96825683
• Log P: 0.9689818
• 摩尔折射率: 132.4083 cm^3
• 极化性: 45.749397 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: -3.49
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5