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

• ChemBase编号: 317255
• 分子式: C24H23N3O
• 平均质量: 369.45892
• 单一同位素质量: 369.18411237
• SMILES: n1(c2c(cn1)C(NC(=O)C#Cc1ccccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)C#Cc1ccccc1
• InChI: InChI=1S/C24H23N3O/c1-17-13-18(2)15-20(14-17)27-23-10-6-9-22(21(23)16-25-27)26-24(28)12-11-19-7-4-3-5-8-19/h3-5,7-8,13-16,22H,6,9-10H2,1-2H3,(H,26,28)
• InChIKey: WSRPRIQXRKWDGL-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]-3-phenylprop-2-ynamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-phenylprop-2-ynamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-phenyl-2-propynamide

理论计算性质

JChem

• Acid pKa: 13.720735
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1588774
• LogD (pH = 7.4): 5.158957
• Log P: 5.1589584
• 摩尔折射率: 110.4372 cm^3
• 极化性: 42.735188 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -7.84
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4