5-(3-fluorophenoxymethyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 441257
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCc1nc2c([nH]1)cccc2C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H18FN5O2/c1-12-4-2-7-16-19(12)24-18(23-16)10-22-20(27)17-9-14(25-26-17)11-28-15-6-3-5-13(21)8-15/h2-9H,10-11H2,1H3,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: VBQJYLQIFFBHMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.105065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7330894
• LogD (pH = 7.4): 2.9522872
• Log P: 2.9644206
• 摩尔折射率: 102.4095 cm^3
• 极化性: 39.265266 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 1.95
• LOG S: -3.63
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 6