3-(2-amino-1,3-thiazol-4-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 583930
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1nc(sc1)N)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCc1csc(n1)N
• InChI: InChI=1S/C19H23N5OS/c1-12-6-4-5-7-17(12)24-14(3)16(10-21-24)13(2)22-18(25)9-8-15-11-26-19(20)23-15/h4-7,10-11,13H,8-9H2,1-3H3,(H2,20,23)(H,22,25)
• InChIKey: ALBJSRBWZSLMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.199483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.738965
• LogD (pH = 7.4): 2.799348
• Log P: 2.8001783
• 摩尔折射率: 105.2278 cm^3
• 极化性: 39.842842 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6