1-[1-ethyl-5-(3-methylthiophene-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine

• ChemBase编号: 313439
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(ccs1)C)C2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1sccc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24N4O2S/c1-3-23-15-6-10-22(19(25)17-13(2)7-11-26-17)12-14(15)16(20-23)18(24)21-8-4-5-9-21/h7,11H,3-6,8-10,12H2,1-2H3
• InChIKey: JOHDPKOLAQJMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(3-methylthiophene-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC传统名: 1-[1-ethyl-5-(3-methylthiophene-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• 别名: 1-ethyl-5-[(3-methyl-2-thienyl)carbonyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.02751
• LogD (pH = 7.4): 2.0275104
• Log P: 2.0275104
• 摩尔折射率: 114.4638 cm^3
• 极化性: 37.915844 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2