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

• ChemBase编号: 391030
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1c2c(n(nc2)c2ccc(C(C)(C)C)cc2)CCC1)C
• Canonical SMILES: O=c1cc(C(=O)NC2CCCc3c2cnn3c2ccc(cc2)C(C)(C)C)n(c(=O)n1C)C
• InChI: InChI=1S/C24H29N5O3/c1-24(2,3)15-9-11-16(12-10-15)29-19-8-6-7-18(17(19)14-25-29)26-22(31)20-13-21(30)28(5)23(32)27(20)4/h9-14,18H,6-8H2,1-5H3,(H,26,31)
• InChIKey: FFLGTLNLQSZONC-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]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.603554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7445745
• LogD (pH = 7.4): 2.7446544
• Log P: 2.7446556
• 摩尔折射率: 123.6404 cm^3
• 极化性: 46.79708 Å^3
• 极化表面积: 87.54 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: 3.87
• LOG S: -6.86
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 4