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

• ChemBase编号: 687368
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1nn(c(n1)C)CCC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCn1nnnc1C
• InChI: InChI=1S/C16H18N6OS/c1-12-18-19-20-22(12)9-8-15(23)21(2)10-14-11-24-16(17-14)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
• InChIKey: IPQDTKYXGPYNNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3205816
• LogD (pH = 7.4): 1.3206887
• Log P: 1.32069
• 摩尔折射率: 114.7753 cm^3
• 极化性: 35.236427 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.79
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6