N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 858987
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1Sc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C16H20N4OS/c1-11(2)20-10-17-18-15(20)9-19(3)16(21)14-8-12-6-4-5-7-13(12)22-14/h4-7,10-11,14H,8-9H2,1-3H3
• InChIKey: YMXMRBQHAKJYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.400131
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3760313
• LogD (pH = 7.4): 1.3761421
• Log P: 1.3761436
• 摩尔折射率: 90.8943 cm^3
• 极化性: 34.032585 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.97
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4