ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 855650
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c(c1)C)C2)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1n[nH]c(c1)C)C(=O)OCC
• InChI: InChI=1S/C17H21N5O3/c1-4-7-22-14-6-8-21(16(23)13-9-11(3)18-19-13)10-12(14)15(20-22)17(24)25-5-2/h4,9H,1,5-8,10H2,2-3H3,(H,18,19)
• InChIKey: UQTCRTLFTQFNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.878532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3217331
• LogD (pH = 7.4): 1.3215995
• Log P: 1.3217403
• 摩尔折射率: 105.773 cm^3
• 极化性: 34.55669 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.87
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4