1-{3-[(diethylamino)methyl]phenyl}-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase编号: 794016
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(CN(CC)CC)ccc1)C
• Canonical SMILES: CCN(Cc1cccc(c1)NC(=O)N(CCc1c(C)n[nH]c1C)C)CC
• InChI: InChI=1S/C20H31N5O/c1-6-25(7-2)14-17-9-8-10-18(13-17)21-20(26)24(5)12-11-19-15(3)22-23-16(19)4/h8-10,13H,6-7,11-12,14H2,1-5H3,(H,21,26)(H,22,23)
• InChIKey: OIGIXMKRGJVGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(diethylamino)methyl]phenyl}-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• IUPAC传统名: 1-{3-[(diethylamino)methyl]phenyl}-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• 别名: N'-{3-[(diethylamino)methyl]phenyl}-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.354834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5780983
• LogD (pH = 7.4): 1.0169709
• Log P: 2.6280253
• 摩尔折射率: 110.2272 cm^3
• 极化性: 40.68204 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.38
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8