N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 418445
• 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)COc1c(F)cccc1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H20FN5O2/c1-25(10-17-13-5-4-7-15(13)22-24-17)19(26)16-9-12(21-23-16)11-27-18-8-3-2-6-14(18)20/h2-3,6,8-9H,4-5,7,10-11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: IOZGGJHVOZLKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4725618
• LogD (pH = 7.4): 2.4718018
• Log P: 2.4726856
• 摩尔折射率: 100.1054 cm^3
• 极化性: 36.53937 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 0.9
• LOG S: -2.66
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6