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

• ChemBase编号: 437665
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC1N=NC2=C1CCC2)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(CC1N=NC2=C1CCC2)C
• InChI: InChI=1S/C19H19FN4O3/c1-24(9-16-14-6-3-7-15(14)22-23-16)19(25)17-10-27-18(21-17)11-26-13-5-2-4-12(20)8-13/h2,4-5,8,10,16H,3,6-7,9,11H2,1H3
• InChIKey: PNVGKNGNUARDFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00547
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9689482
• LogD (pH = 7.4): 1.9689481
• Log P: 1.9689482
• 摩尔折射率: 96.083 cm^3
• 极化性: 35.758556 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.66
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6