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

• ChemBase编号: 576232
• 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)c3n(ncc3)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NC(=O)c1ccnn1C
• InChI: InChI=1S/C21H25N5O/c1-14-7-5-6-8-17(14)26-19-12-21(2,3)11-16(15(19)13-23-26)24-20(27)18-9-10-22-25(18)4/h5-10,13,16H,11-12H2,1-4H3,(H,24,27)
• InChIKey: HVBDVAFIYWFAKG-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]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0589983
• LogD (pH = 7.4): 3.059088
• Log P: 3.0590892
• 摩尔折射率: 118.0665 cm^3
• 极化性: 40.408726 Å^3
• 极化表面积: 64.74 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: 3.84
• LOG S: -6.44
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3