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

• ChemBase编号: 732649
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCCn1ncnc1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CCCn1ncnc1
• InChI: InChI=1S/C22H28N6O2/c1-22(2)11-19(26-21(29)5-4-10-27-15-23-14-25-27)18-13-24-28(20(18)12-22)16-6-8-17(30-3)9-7-16/h6-9,13-15,19H,4-5,10-12H2,1-3H3,(H,26,29)
• InChIKey: XSSACTFNCROFKV-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]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.31
• 极化表面积: 86.86 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.950886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.127229
• LogD (pH = 7.4): 2.127546
• Log P: 2.1275501
• 摩尔折射率: 127.0679 cm^3
• 极化性: 44.254192 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7