5-(2-fluorophenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 674785
• 分子式: C22H19FN4O2
• 平均质量: 390.4102632
• 单一同位素质量: 390.14920409
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H19FN4O2/c1-27(13-16-6-4-5-15-12-24-10-9-18(15)16)22(28)20-11-17(25-26-20)14-29-21-8-3-2-7-19(21)23/h2-12H,13-14H2,1H3,(H,25,26)
• InChIKey: SQNCPDTXFIIZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-(5-isoquinolinylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.082614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.977486
• LogD (pH = 7.4): 3.084557
• Log P: 3.087055
• 摩尔折射率: 108.3208 cm^3
• 极化性: 41.618286 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.17
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6