N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 824782
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H22N4O2/c1-9-5-6-14-12(7-9)15(18-17-14)16(21)20(4)8-13-10(2)19-22-11(13)3/h9H,5-8H2,1-4H3,(H,17,18)
• InChIKey: FMKMRMQIPNXOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.257379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5284185
• LogD (pH = 7.4): 1.528502
• Log P: 1.5285627
• 摩尔折射率: 85.8975 cm^3
• 极化性: 31.120102 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.32
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3