N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 348895
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C16H22N4O2/c1-9(2)13-7-14(22-19-13)16(21)18-15-10(3)8-17-20(15)11(4)12-5-6-12/h7-9,11-12H,5-6H2,1-4H3,(H,18,21)
• InChIKey: JIGJABMOZKUUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-isopropylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.756563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9522362
• LogD (pH = 7.4): 2.952112
• Log P: 2.952294
• 摩尔折射率: 96.2626 cm^3
• 极化性: 31.379395 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.84
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5