5-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 713910
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: n1nc2c(n1C)ccc(C1c3c(NC(=O)C1)cc1c(c3)cn[nH]1)c2
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C17H14N6O/c1-23-16-3-2-9(5-15(16)21-22-23)11-6-17(24)19-14-7-13-10(4-12(11)14)8-18-20-13/h2-5,7-8,11H,6H2,1H3,(H,18,20)(H,19,24)
• InChIKey: HGIAZTJVVUYZGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.99804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7121912
• LogD (pH = 7.4): 1.7122052
• Log P: 1.7122163
• 摩尔折射率: 102.0607 cm^3
• 极化性: 35.426105 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -4.21
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 1