N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(propan-2-yl)thiophene-3-carboxamide

• ChemBase编号: 563382
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)cc(sc1)C(C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1csc(c1)C(C)C
• InChI: InChI=1S/C16H21N3OS/c1-11(2)14-8-12(10-21-14)16(20)19(13-4-5-13)9-15-17-6-7-18(15)3/h6-8,10-11,13H,4-5,9H2,1-3H3
• InChIKey: ZQRFLGFJWNMWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(propan-2-yl)thiophene-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-isopropyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-carboxamide
• 别名: N-cyclopropyl-5-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2491043
• LogD (pH = 7.4): 2.7798889
• Log P: 2.797539
• 摩尔折射率: 85.0898 cm^3
• 极化性: 32.083897 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5