3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea

• ChemBase编号: 671769
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Nc1cn(nc1)Cc1c(F)cccc1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Nc1cnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN7O/c1-2-27-18(21-12-23-27)17(13-7-8-13)25-19(28)24-15-9-22-26(11-15)10-14-5-3-4-6-16(14)20/h3-6,9,11-13,17H,2,7-8,10H2,1H3,(H2,24,25,28)
• InChIKey: CEMGFOFMSJNOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea
• IUPAC传统名: 3-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}urea
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N'-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.367823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2843869
• LogD (pH = 7.4): 2.284398
• Log P: 2.2844434
• 摩尔折射率: 126.6798 cm^3
• 极化性: 38.15418 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.46
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7