3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-1-methyl-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 664371
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)Nc1cc(nn1C(C1CC1)C)C
• InChI: InChI=1S/C19H23N7O2/c1-12-9-16(26(23-12)13(2)14-6-7-14)21-19(27)25(3)11-17-22-18(24-28-17)15-5-4-8-20-10-15/h4-5,8-10,13-14H,6-7,11H2,1-3H3,(H,21,27)
• InChIKey: BFEOEZUGSKIMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-1-methyl-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-methyl-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N'-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.187623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.014338
• LogD (pH = 7.4): 2.0205345
• Log P: 2.0206149
• 摩尔折射率: 126.31 cm^3
• 极化性: 39.278435 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.07
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6