1-methyl-3-propyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 524597
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C14H19N5O/c1-3-4-11-7-13(18(2)17-11)14(20)19-6-5-12-10(9-19)8-15-16-12/h7-8H,3-6,9H2,1-2H3,(H,15,16)
• InChIKey: SOLROOHCHCQEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-3-propyl-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrazole
• 别名: 5-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9938002
• LogD (pH = 7.4): 0.99394107
• Log P: 0.99394315
• 摩尔折射率: 88.5619 cm^3
• 极化性: 28.399582 Å^3
• 极化表面积: 66.81 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: 1
• Log P: -0.31
• LOG S: -2.24
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3