5-cyclopropyl-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 471758
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1noc(c1)C1CC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H24N4O2/c1-13-6-9-16(10-14(13)2)26-20-5-3-4-18(17(20)12-23-26)24-22(27)19-11-21(28-25-19)15-7-8-15/h6,9-12,15,18H,3-5,7-8H2,1-2H3,(H,24,27)
• InChIKey: XVJSHRGEOLNOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-cyclopropyl-N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.39854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0112286
• LogD (pH = 7.4): 4.011305
• Log P: 4.0113096
• 摩尔折射率: 108.7162 cm^3
• 极化性: 40.62362 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -7.06
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4