N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 506076
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c2c(C(NC(=O)c3[nH]nc(c3)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C21H25N5O/c1-13-7-5-6-8-18(13)26-19-11-21(3,4)10-17(15(19)12-22-26)23-20(27)16-9-14(2)24-25-16/h5-9,12,17H,10-11H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: AHAJPTICESRCMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.868517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.066521
• LogD (pH = 7.4): 3.0653422
• Log P: 3.0667832
• 摩尔折射率: 107.442 cm^3
• 极化性: 40.409256 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.47
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3