N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 712033
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H20FN5O2/c1-25(10-14-8-17(23-21-14)12-5-6-12)19(26)18-9-15(22-24-18)11-27-16-4-2-3-13(20)7-16/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: KAGIZUHQOWJXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-[(3-fluorophenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3241036
• LogD (pH = 7.4): 2.3233533
• Log P: 2.324237
• 摩尔折射率: 99.5358 cm^3
• 极化性: 36.613384 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -5.89
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 7