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

• ChemBase编号: 597607
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)COc1ccccc1F)Cc1nccn1C)C
• InChI: InChI=1S/C19H22FN5O2/c1-13(2)25(11-18-21-8-9-24(18)3)19(26)16-10-14(22-23-16)12-27-17-7-5-4-6-15(17)20/h4-10,13H,11-12H2,1-3H3,(H,22,23)
• InChIKey: WGXBGYKETNBCQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.071425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7185651
• LogD (pH = 7.4): 2.2484546
• Log P: 2.2670062
• 摩尔折射率: 100.3734 cm^3
• 极化性: 37.33414 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.53
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6