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

• ChemBase编号: 619358
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(scc1CN(C(=O)CCc1nc([nH]n1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H19N5OS/c1-12-18-15(21-20-12)8-9-16(23)22(2)10-14-11-24-17(19-14)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3,(H,18,20,21)
• InChIKey: BDZYLDGKXHREAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3516345
• LogD (pH = 7.4): 2.3447664
• Log P: 2.3525395
• 摩尔折射率: 104.8939 cm^3
• 极化性: 36.080215 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: 1.67
• LOG S: -3.12
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6