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

• ChemBase编号: 478322
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c2c(C(NC(=O)CCn3ncnc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCn1cncn1
• InChI: InChI=1S/C21H26N6O/c1-15-6-4-5-7-18(15)27-19-11-21(2,3)10-17(16(19)12-23-27)25-20(28)8-9-26-14-22-13-24-26/h4-7,12-14,17H,8-11H2,1-3H3,(H,25,28)
• InChIKey: UVDZAMIMVXCNRM-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]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.198569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.509663
• LogD (pH = 7.4): 2.5099776
• Log P: 2.5099816
• 摩尔折射率: 120.8909 cm^3
• 极化性: 41.657932 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.36
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5