5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 607457
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(c2cc(no2)C(=O)N(Cc2n(cnn2)C(C)C)C)c(n(nc1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1cnn(c1C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H21N7O2/c1-10(2)23-9-17-19-15(23)8-21(4)16(24)13-6-14(25-20-13)12-7-18-22(5)11(12)3/h6-7,9-10H,8H2,1-5H3
• InChIKey: AEOOPEMEFXSNND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06814117
• LogD (pH = 7.4): -0.06794375
• Log P: -0.06794123
• 摩尔折射率: 106.2413 cm^3
• 极化性: 35.14588 Å^3
• 极化表面积: 94.87 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: 6
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.16
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5