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

• ChemBase编号: 330368
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-13-11-22-26(14(2)16-8-9-16)19(13)24-20(27)21-12-18-23-17(25-28-18)10-15-6-4-3-5-7-15/h3-7,11,14,16H,8-10,12H2,1-2H3,(H2,21,24,27)
• InChIKey: LQCINVRPAYEJFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2805998
• LogD (pH = 7.4): 3.280651
• Log P: 3.280652
• 摩尔折射率: 117.9551 cm^3
• 极化性: 39.403164 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.46
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7