3-[(1E)-3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-oxoprop-1-en-1-yl]-4H-chromen-4-one

• ChemBase编号: 513817
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)/C=C/c1c(=O)c2c(oc1)cccc2)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)/C=C/c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C22H21N3O3/c26-20(9-8-15-13-28-19-7-2-1-6-16(19)22(15)27)25-11-10-18-17(12-25)21(24-23-18)14-4-3-5-14/h1-2,6-9,13-14H,3-5,10-12H2,(H,23,24)/b9-8+
• InChIKey: PTUGFPPDZGYDGP-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1E)-3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-oxoprop-1-en-1-yl]-4H-chromen-4-one
• IUPAC传统名: 3-[(1E)-3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-oxoprop-1-en-1-yl]chromen-4-one
• 别名: 3-[(1E)-3-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxoprop-1-en-1-yl]-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.372435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.387308
• LogD (pH = 7.4): 2.3877344
• Log P: 2.38774
• 摩尔折射率: 107.4107 cm^3
• 极化性: 39.85646 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3