3-ethyl-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 638794
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(Nc1c(cc(C(=O)N2CCCC2)cc1)C)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C)C(=O)N1CCCC1)CCn1cccn1
• InChI: InChI=1S/C20H27N5O2/c1-3-23(13-14-25-12-6-9-21-25)20(27)22-18-8-7-17(15-16(18)2)19(26)24-10-4-5-11-24/h6-9,12,15H,3-5,10-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: BJHCPASQOZOFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-ethyl-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N-ethyl-N'-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]-N-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.939227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.12823
• LogD (pH = 7.4): 2.12836
• Log P: 2.128363
• 摩尔折射率: 118.5861 cm^3
• 极化性: 39.51406 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.32
• LOG S: -3.02
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6