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

• ChemBase编号: 605307
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)c1ccc(cc1)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N4O2/c1-3-25-18-10-13-24(20(26)16-8-6-15(2)7-9-16)14-17(18)19(22-25)21(27)23-11-4-5-12-23/h6-9H,3-5,10-14H2,1-2H3
• InChIKey: VMBDFUQQLZARAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(4-methylbenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC传统名: 1-[1-ethyl-5-(4-methylbenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• 别名: 1-ethyl-5-(4-methylbenzoyl)-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): 2.1146283
• LogD (pH = 7.4): 2.114629
• Log P: 2.114629
• 摩尔折射率: 117.5739 cm^3
• 极化性: 39.20849 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: -4.72
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2