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

• ChemBase编号: 452015
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(nc(cc1C)C)CCC1c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)cc1c(c2)cn[nH]1
• InChI: InChI=1S/C17H19N5O/c1-10-5-11(2)22(21-10)4-3-12-7-17(23)19-16-8-15-13(6-14(12)16)9-18-20-15/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,18,20)(H,19,23)
• InChIKey: VXNLPZWVSYIRLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.998204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3821224
• LogD (pH = 7.4): 1.3851547
• Log P: 1.3852043
• 摩尔折射率: 101.7206 cm^3
• 极化性: 34.154682 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.15
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3