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

• ChemBase编号: 606802
• 分子式: C19H24FN7O
• 平均质量: 385.4385632
• 单一同位素质量: 385.20263664
• SMILES: c1(NC(=O)N(Cc2n(cnn2)C(C)C)C)n(ncc1C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)N(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C19H24FN7O/c1-13(2)26-12-21-24-17(26)11-25(4)19(28)23-18-14(3)9-22-27(18)10-15-6-5-7-16(20)8-15/h5-9,12-13H,10-11H2,1-4H3,(H,23,28)
• InChIKey: VUTWJXCIGYHTLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.80255 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.73797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9381244
• LogD (pH = 7.4): 1.938285
• Log P: 1.9382873
• 摩尔折射率: 118.5927 cm^3

Provided by Chembridge

• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.65