N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 457520
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H25N5O2/c1-22(2,3)14-7-9-15(10-8-14)27-19-6-4-5-18(16(19)12-25-27)26-21(29)17-11-23-13-24-20(17)28/h7-13,18H,4-6H2,1-3H3,(H,26,29)(H,23,24,28)
• InChIKey: KHMZBZWVHZUMPQ-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]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.87
• LOG S: -3.65
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 111.5059 cm^3
• 极化性: 42.62601 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.1542635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5542595
• LogD (pH = 7.4): 2.5477176
• Log P: 2.5544283