N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 701657
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H25N5O/c1-13-8-9-17(10-14(13)2)27-21-7-5-6-19(18(21)12-23-27)26-22(28)20-11-15(3)24-16(4)25-20/h8-12,19H,5-7H2,1-4H3,(H,26,28)
• InChIKey: IDCIDPHVCNHINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,6-dimethyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.096392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5381525
• LogD (pH = 7.4): 3.5383422
• Log P: 3.5383446
• 摩尔折射率: 110.8113 cm^3
• 极化性: 41.658783 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.94
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3