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

• ChemBase编号: 645073
• 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]c2c1CCC2)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H20FN5O2/c1-25(10-18-15-6-3-7-16(15)22-24-18)19(26)17-9-13(21-23-17)11-27-14-5-2-4-12(20)8-14/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: BPSTZSOPJJHZKA-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-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-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: 10.08096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4725618
• LogD (pH = 7.4): 2.471802
• Log P: 2.4726856
• 摩尔折射率: 100.1054 cm^3
• 极化性: 36.539047 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: 1.0
• LOG S: -2.75
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6