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

• ChemBase编号: 419276
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(C2c3c(NC(=O)C2)cc2c(c3)cn[nH]2)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)C1CC(=O)Nc2c1cc1cn[nH]c1c2)C
• InChI: InChI=1S/C17H17N5O/c1-3-4-22-9-14(10(2)21-22)12-6-17(23)19-16-7-15-11(5-13(12)16)8-18-20-15/h3,5,7-9,12H,1,4,6H2,2H3,(H,18,20)(H,19,23)
• InChIKey: AFHBTJPZGSPETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-(1-allyl-3-methyl-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: 11.9980755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5503031
• LogD (pH = 7.4): 1.5509646
• Log P: 1.5509838
• 摩尔折射率: 101.5022 cm^3
• 极化性: 34.070362 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: 1.8
• LOG S: -2.98
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3