N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 399992
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H25N5O3/c1-22(2,3)13-7-9-14(10-8-13)27-18-6-4-5-17(15(18)12-24-27)25-19(28)16-11-23-21(30)26-20(16)29/h7-12,17H,4-6H2,1-3H3,(H,25,28)(H2,23,26,29,30)
• InChIKey: VUKNUWQZTCWIJE-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-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.974583
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2566953
• LogD (pH = 7.4): 2.2456357
• Log P: 2.25692
• 摩尔折射率: 112.616 cm^3
• 极化性: 43.119915 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: 2.54
• LOG S: -4.34
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4