3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea

• ChemBase编号: 418152
• 分子式: C18H22FN7O
• 平均质量: 371.4119832
• 单一同位素质量: 371.18698658
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cn(nc1)Cc1c(F)cccc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)Cc1ccccc1F)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H22FN7O/c1-13-22-14(2)26(24-13)9-5-8-20-18(27)23-16-10-21-25(12-16)11-15-6-3-4-7-17(15)19/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H2,20,23,27)
• InChIKey: ZFDDKYYQXAHOMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.411862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7707164
• LogD (pH = 7.4): 1.7716353
• Log P: 1.7716883
• 摩尔折射率: 124.3238 cm^3
• 极化性: 36.9649 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: 1.11
• LOG S: -2.86
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7