N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 430952
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H22N4O2S/c1-16(2,20-14(22)13-4-3-9-24-13)15(23)19-10-17(5-6-17)11-21-8-7-18-12-21/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: PQZFGZDDSSFASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-[2-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.226279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7991859
• LogD (pH = 7.4): 1.2634356
• Log P: 1.3315263
• 摩尔折射率: 92.6967 cm^3
• 极化性: 35.337543 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7