N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 585455
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCc1n(C2CC2)cnc1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCc1cncn1C1CC1
• InChI: InChI=1S/C17H21N3OS/c1-11-2-5-15-12(6-11)7-16(22-15)17(21)19-9-14-8-18-10-20(14)13-3-4-13/h7-8,10-11,13H,2-6,9H2,1H3,(H,19,21)
• InChIKey: ZPACRVSYQYHOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.618531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5777352
• LogD (pH = 7.4): 3.016683
• Log P: 3.0474012
• 摩尔折射率: 88.4447 cm^3
• 极化性: 33.12122 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.98
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4