N-(cyclopropylmethyl)-5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 820177
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c2cc(C(=O)N(CC3CC3)C(C)C)no2)c(n(nc1)C)C
• Canonical SMILES: CC(N(C(=O)c1noc(c1)c1cnn(c1C)C)CC1CC1)C
• InChI: InChI=1S/C16H22N4O2/c1-10(2)20(9-12-5-6-12)16(21)14-7-15(22-18-14)13-8-17-19(4)11(13)3/h7-8,10,12H,5-6,9H2,1-4H3
• InChIKey: SFGKCYLZJDMSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-(1,5-dimethylpyrazol-4-yl)-N-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-(cyclopropylmethyl)-5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7701545
• LogD (pH = 7.4): 1.770241
• Log P: 1.7702421
• 摩尔折射率: 96.176 cm^3
• 极化性: 32.616924 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 0.59
• LOG S: -1.91
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5