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

• ChemBase编号: 660850
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(OC)ccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C23H25N3O2/c1-15-10-16(2)12-18(11-15)26-22-9-5-8-21(20(22)14-24-26)25-23(27)17-6-4-7-19(13-17)28-3/h4,6-7,10-14,21H,5,8-9H2,1-3H3,(H,25,27)
• InChIKey: RNSIDCIDMJGKOQ-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-methoxybenzamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methoxybenzamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.573402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.479831
• LogD (pH = 7.4): 4.479911
• Log P: 4.479912
• 摩尔折射率: 111.7663 cm^3
• 极化性: 42.43644 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.61
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3