N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 647390
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c2c(cn1)C(NC(=O)Cn1ncnc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)Cn1cncn1
• InChI: InChI=1S/C19H22N6O/c1-13-6-14(2)8-15(7-13)25-18-5-3-4-17(16(18)9-21-25)23-19(26)10-24-12-20-11-22-24/h6-9,11-12,17H,3-5,10H2,1-2H3,(H,23,26)
• InChIKey: RGDXWEMRYYKQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.453756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1990385
• LogD (pH = 7.4): 2.19932
• Log P: 2.199324
• 摩尔折射率: 112.209 cm^3
• 极化性: 37.898945 Å^3
• 极化表面积: 77.63 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: 2.53
• LOG S: -5.03
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4