3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 378878
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC1c1cccnc1)C(C)C
• InChI: InChI=1S/C18H24N4O/c1-4-22-17(11-15(20-22)13(2)3)18(23)21-10-6-8-16(21)14-7-5-9-19-12-14/h5,7,9,11-13,16H,4,6,8,10H2,1-3H3
• InChIKey: MABJECZLXHMBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 3-[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)pyrrolidin-2-yl]pyridine
• 别名: 3-{1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.254511
• LogD (pH = 7.4): 2.322211
• Log P: 2.323165
• 摩尔折射率: 101.9191 cm^3
• 极化性: 34.351067 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4