1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 817670
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)NCC2(CC2)Cn2nccc2)c1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H21F3N4O2/c1-2-27-15-5-4-13(10-14(15)18(19,20)21)24-16(26)22-11-17(6-7-17)12-25-9-3-8-23-25/h3-5,8-10H,2,6-7,11-12H2,1H3,(H2,22,24,26)
• InChIKey: DWCFVYDXIMXVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.91914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9754274
• LogD (pH = 7.4): 2.97556
• Log P: 2.9755619
• 摩尔折射率: 106.4948 cm^3
• 极化性: 34.894592 Å^3
• 极化表面积: 68.18 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: 3.71
• LOG S: -5.16
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8