N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 490118
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(c(cn1)C)NC(=O)CCCc1nc(no1)c1occc1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H23N5O3/c1-12-11-20-24(13(2)14-8-9-14)19(12)21-16(25)6-3-7-17-22-18(23-27-17)15-5-4-10-26-15/h4-5,10-11,13-14H,3,6-9H2,1-2H3,(H,21,25)
• InChIKey: QUXJXVUAYSQOIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.132154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0996087
• LogD (pH = 7.4): 3.0996704
• Log P: 3.0996711
• 摩尔折射率: 122.2471 cm^3
• 极化性: 37.774673 Å^3
• 极化表面积: 98.98 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.32
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 8