3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(3,4-difluorophenyl)-3-methylurea

• ChemBase编号: 764801
• 分子式: C15H16F2N4O
• 平均质量: 306.3105464
• 单一同位素质量: 306.12921759
• SMILES: C(=O)(N(Cc1n[nH]c(c1)C1CC1)C)Nc1cc(c(cc1)F)F
• Canonical SMILES: CN(C(=O)Nc1ccc(c(c1)F)F)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C15H16F2N4O/c1-21(8-11-7-14(20-19-11)9-2-3-9)15(22)18-10-4-5-12(16)13(17)6-10/h4-7,9H,2-3,8H2,1H3,(H,18,22)(H,19,20)
• InChIKey: WGBIHQRMVBYJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(3,4-difluorophenyl)-3-methylurea
• IUPAC传统名: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(3,4-difluorophenyl)-3-methylurea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(3,4-difluorophenyl)-N-methylurea

理论计算性质

JChem

• LogD (pH = 5.5): 2.3435054
• LogD (pH = 7.4): 2.3436239
• Log P: 2.3436263
• 摩尔折射率: 79.9448 cm^3
• 极化性: 28.745667 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.092834
• 质子受体: 2
• 质子供体: 2

Provided by Chembridge

• Log P: 2.33
• LOG S: -3.42
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2