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

• ChemBase编号: 455892
• 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)COc1cc(F)ccc1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H19FN4O2/c1-27(13-16-5-2-4-15-12-24-9-8-20(15)16)22(28)21-11-18(25-26-21)14-29-19-7-3-6-17(23)10-19/h2-12H,13-14H2,1H3,(H,25,26)
• InChIKey: PJAZGONBOZPATK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.977486
• LogD (pH = 7.4): 3.0845573
• Log P: 3.087055
• 摩尔折射率: 108.3208 cm^3
• 极化性: 41.617947 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: 3.18
• LOG S: -5.21
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6