N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 718598
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)Cc1nonc1C
• Canonical SMILES: O=C(Cc1nonc1C)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O2/c1-14-19(26-29-25-14)12-21(28)24-18-6-5-7-20-17(18)13-23-27(20)16-10-8-15(9-11-16)22(2,3)4/h8-11,13,18H,5-7,12H2,1-4H3,(H,24,28)
• InChIKey: TXEDXLBYYYZMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.581051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.241947
• LogD (pH = 7.4): 3.2420266
• Log P: 3.2420278
• 摩尔折射率: 112.5281 cm^3
• 极化性: 42.60579 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 3.58
• LOG S: -6.02
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5