1-ethyl-3-(2-methylpropyl)-5-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 408524
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N2C(Cn3nccc3)CCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC1Cn1cccn1)CC(C)C
• InChI: InChI=1S/C18H27N5O/c1-4-23-17(12-15(20-23)11-14(2)3)18(24)22-10-5-7-16(22)13-21-9-6-8-19-21/h6,8-9,12,14,16H,4-5,7,10-11,13H2,1-3H3
• InChIKey: CBGJCSINPZNRPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-5-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 1-ethyl-3-(2-methylpropyl)-5-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]pyrazole
• 别名: 1-ethyl-3-isobutyl-5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2343361
• LogD (pH = 7.4): 2.234544
• Log P: 2.2345467
• 摩尔折射率: 117.0309 cm^3
• 极化性: 35.75167 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.61
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6