3-chloro-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 509449
• 分子式: C14H16ClN3OS
• 平均质量: 309.81434
• 单一同位素质量: 309.07026083
• SMILES: c1(C(=O)NCC2(Cn3c(ncc3)C)CC2)c(ccs1)Cl
• Canonical SMILES: O=C(c1sccc1Cl)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C14H16ClN3OS/c1-10-16-5-6-18(10)9-14(3-4-14)8-17-13(19)12-11(15)2-7-20-12/h2,5-7H,3-4,8-9H2,1H3,(H,17,19)
• InChIKey: FMLZHZGETZIPAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.980076
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1500354
• LogD (pH = 7.4): 1.9190297
• Log P: 2.1623888
• 摩尔折射率: 79.9315 cm^3
• 极化性: 30.441393 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 1.25
• LOG S: -2.53
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5