3-cyclohexyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 522653
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C19H22FN5O/c1-25(11-17-22-15-8-7-13(20)9-16(15)23-17)19(26)14-10-21-24-18(14)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: OJQVUVDUHVYHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.81963
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8970673
• LogD (pH = 7.4): 3.0444593
• Log P: 3.0468943
• 摩尔折射率: 97.4774 cm^3
• 极化性: 37.466587 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 3.06
• LOG S: -4.41
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4