5-[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 722332
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)C1c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C19H22N6O2/c1-11-18(19(24(2)23-11)25-3-5-27-6-4-25)14-8-17(26)21-16-9-15-12(7-13(14)16)10-20-22-15/h7,9-10,14H,3-6,8H2,1-2H3,(H,20,22)(H,21,26)
• InChIKey: DGVHSMWSDCZDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

JChem

• Acid pKa: 11.9980955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.78333944
• LogD (pH = 7.4): 0.7983627
• Log P: 0.7985684
• 摩尔折射率: 115.0959 cm^3
• 极化性: 39.017982 Å^3
• 极化表面积: 88.07 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: 1.12
• LOG S: -2.83
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 2