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

• ChemBase编号: 336479
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(c2c(C(NC(=O)c3c(nns3)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NC(=O)c1snnc1C
• InChI: InChI=1S/C20H23N5OS/c1-12-7-5-6-8-16(12)25-17-10-20(3,4)9-15(14(17)11-21-25)22-19(26)18-13(2)23-24-27-18/h5-8,11,15H,9-10H2,1-4H3,(H,22,26)
• InChIKey: DMQGWWUPTVTBOS-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]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.5306425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.563696
• LogD (pH = 7.4): 3.5634894
• Log P: 3.5637753
• 摩尔折射率: 107.9592 cm^3
• 极化性: 40.54436 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: 3.95
• LOG S: -6.35
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3