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

• ChemBase编号: 532528
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)Cn1c(=O)nccc1
• Canonical SMILES: O=C(Cn1cccnc1=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H27N5O2/c1-23(2,3)16-8-10-17(11-9-16)28-20-7-4-6-19(18(20)14-25-28)26-21(29)15-27-13-5-12-24-22(27)30/h5,8-14,19H,4,6-7,15H2,1-3H3,(H,26,29)
• InChIKey: IECOGDDLWWXIOL-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-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.58014
• LogD (pH = 7.4): 2.5802195
• Log P: 2.580221
• 摩尔折射率: 116.6325 cm^3
• 极化性: 44.4671 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 3.4
• LOG S: -5.06
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5