N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 436437
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1(cnnc1)c1ccc(C(=O)NCC2(N(C)C)CCSC2)cc1
• Canonical SMILES: CN(C1(CSCC1)CNC(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C16H21N5OS/c1-20(2)16(7-8-23-10-16)9-17-15(22)13-3-5-14(6-4-13)21-11-18-19-12-21/h3-6,11-12H,7-10H2,1-2H3,(H,17,22)
• InChIKey: OOTRZYJXMDHUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.416694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.552934
• LogD (pH = 7.4): -0.83089733
• Log P: 0.42948127
• 摩尔折射率: 105.8481 cm^3
• 极化性: 36.115 Å^3
• 极化表面积: 63.05 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: 0.78
• LOG S: -2.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5