1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]urea

• ChemBase编号: 655487
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Nc1n(C)nc(c1c1ccccc1OC)C
• InChI: InChI=1S/C20H29N5O2/c1-5-25-12-8-9-15(25)13-21-20(26)22-19-18(14(2)23-24(19)3)16-10-6-7-11-17(16)27-4/h6-7,10-11,15H,5,8-9,12-13H2,1-4H3,(H2,21,22,26)
• InChIKey: CNFKTJGUGBDWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]urea
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.0085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0092305
• LogD (pH = 7.4): 0.66533256
• Log P: 2.080179
• 摩尔折射率: 118.8209 cm^3
• 极化性: 41.996418 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.28
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6