1-ethyl-4-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 858940
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cn(nc2)CC)C1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)c1cnn(c1)CC)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-3-17(15-8-6-5-7-9-15)20-18-14-25(11-10-19(18)23-24-20)21(27)16-12-22-26(4-2)13-16/h5-9,12-13,17H,3-4,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: KUROYPKYZGXRDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.188517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.768779
• LogD (pH = 7.4): 2.7690134
• Log P: 2.7690165
• 摩尔折射率: 118.6682 cm^3
• 极化性: 39.805573 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.5
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5