N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 568914
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1c2c(n(nc2)c2cc(cc(c2)C)C)CCC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H27N5O/c1-5-18-15(4)21(26-25-18)22(28)24-19-7-6-8-20-17(19)12-23-27(20)16-10-13(2)9-14(3)11-16/h9-12,19H,5-8H2,1-4H3,(H,24,28)(H,25,26)
• InChIKey: VEMDQVVRWMTTKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.785834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.206898
• LogD (pH = 7.4): 4.2070756
• Log P: 4.2070956
• 摩尔折射率: 113.1276 cm^3
• 极化性: 42.096516 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 4.61
• LOG S: -7.09
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3