N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 424526
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1ncc(nc1)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C22H25N5O2/c1-14-11-24-19(13-23-14)21(28)26-18-9-22(2,3)10-20-17(18)12-25-27(20)15-5-7-16(29-4)8-6-15/h5-8,11-13,18H,9-10H2,1-4H3,(H,26,28)
• InChIKey: WHVKAYHWJWOHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1219335
• LogD (pH = 7.4): 2.1220098
• Log P: 2.122011
• 摩尔折射率: 110.6133 cm^3
• 极化性: 42.56429 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.18
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 3