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

• ChemBase编号: 511322
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1c(ncs1)C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CCc1scnc1C
• InChI: InChI=1S/C22H26N4OS/c1-14-9-15(2)11-17(10-14)26-20-6-4-5-19(18(20)12-24-26)25-22(27)8-7-21-16(3)23-13-28-21/h9-13,19H,4-8H2,1-3H3,(H,25,27)
• InChIKey: NGTFZMADXOXVGS-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-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.247216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9845054
• LogD (pH = 7.4): 3.9849143
• Log P: 3.9849195
• 摩尔折射率: 113.6935 cm^3
• 极化性: 43.343433 Å^3
• 极化表面积: 59.81 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: 3.87
• LOG S: -6.82
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5