4,6-dimethyl-13-(3-phenyl-1H-pyrazol-4-yl)-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 516641
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C1Nc2nn3c(c2C(C1)c1c[nH]nc1c1ccccc1)nc(cc3C)C
• InChI: InChI=1S/C20H18N6O/c1-11-8-12(2)26-20(22-11)17-14(9-16(27)23-19(17)25-26)15-10-21-24-18(15)13-6-4-3-5-7-13/h3-8,10,14H,9H2,1-2H3,(H,21,24)(H,23,25,27)
• InChIKey: SZLVFCCRTDMJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-13-(3-phenyl-1H-pyrazol-4-yl)-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC传统名: 4,6-dimethyl-13-(3-phenyl-1H-pyrazol-4-yl)-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• 别名: 2,4-dimethyl-10-(3-phenyl-1H-pyrazol-4-yl)-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 11.371648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8796897
• LogD (pH = 7.4): 2.8797717
• Log P: 2.8798175
• 摩尔折射率: 115.0514 cm^3
• 极化性: 39.250965 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.36
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 2