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

• ChemBase编号: 380339
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCC
• Canonical SMILES: CCCC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O/c1-4-6-19(23)21-17-7-5-8-18-16(17)12-20-22(18)15-10-9-13(2)14(3)11-15/h9-12,17H,4-8H2,1-3H3,(H,21,23)
• InChIKey: JTVJLTLBQIZQKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.657181
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9284325
• LogD (pH = 7.4): 3.928512
• Log P: 3.9285133
• 摩尔折射率: 93.8605 cm^3
• 极化性: 36.07098 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.51
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2