1-(3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 534308
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2Cc3c([nH]nc3CC)CC2)ccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23N5O/c1-4-18-17-12-24(9-8-19(17)22-21-18)20(26)15-6-5-7-16(11-15)25-14(3)10-13(2)23-25/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,21,22)
• InChIKey: KVTFZVVJXSEXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(3-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-3,5-dimethylpyrazole
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.468815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2778027
• LogD (pH = 7.4): 2.279715
• Log P: 2.2797396
• 摩尔折射率: 103.8486 cm^3
• 极化性: 38.555702 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: 2.81
• LOG S: -4.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3