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

• ChemBase编号: 655817
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C14H19N5O/c1-3-5-19-7-11(10(2)17-19)14(20)18-6-4-12-13(8-18)16-9-15-12/h7,9H,3-6,8H2,1-2H3,(H,15,16)
• InChIKey: RUSOVCJDQAJJRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.37
• 极化表面积: 66.81 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.444683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40284958
• LogD (pH = 7.4): 0.11179775
• Log P: 0.12846197
• 摩尔折射率: 88.04 cm^3
• 极化性: 28.405111 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3