1-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea

• ChemBase编号: 650148
• 分子式: C18H22FN7O2
• 平均质量: 387.4113832
• 单一同位素质量: 387.1819012
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)Nc1cn(nc1)Cc1cc(F)ccc1)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1cnn(c1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H22FN7O2/c1-24(12-17-23-20-13-25(17)6-7-28-2)18(27)22-16-9-21-26(11-16)10-14-4-3-5-15(19)8-14/h3-5,8-9,11,13H,6-7,10,12H2,1-2H3,(H,22,27)
• InChIKey: OATNRPJOYLUTDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.295162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5150839
• LogD (pH = 7.4): 0.51516217
• Log P: 0.51521635
• 摩尔折射率: 116.1743 cm^3
• 极化性: 37.780464 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.33
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 8