3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 781487
• 分子式: C16H16ClN5OS
• 平均质量: 361.84914
• 单一同位素质量: 361.07640884
• SMILES: n1c(n[nH]c1CCC(=O)N(Cc1nc(sc1)c1ccccc1)C)Cl
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H16ClN5OS/c1-22(14(23)8-7-13-19-16(17)21-20-13)9-12-10-24-15(18-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,19,20,21)
• InChIKey: LYXHIFKTWWKWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5766335
• LogD (pH = 7.4): 2.5347536
• Log P: 2.5773056
• 摩尔折射率: 105.7681 cm^3
• 极化性: 36.359108 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.12
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6