N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 395064
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: n1(c2c(cn1)C(NC(=O)c1sc(cc1)COC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H25N3O2S/c1-14-9-15(2)11-16(10-14)25-20-6-4-5-19(18(20)12-23-25)24-22(26)21-8-7-17(28-21)13-27-3/h7-12,19H,4-6,13H2,1-3H3,(H,24,26)
• InChIKey: ODTRAAZBYREFHF-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]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(methoxymethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.89405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5586
• LogD (pH = 7.4): 4.5586796
• Log P: 4.5586805
• 摩尔折射率: 113.5442 cm^3
• 极化性: 42.954666 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.95
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4