N-[1-(methoxymethyl)cyclopentyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 670242
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-21-16(14-8-4-3-5-9-14)12-15(20-21)17(22)19-18(13-23-2)10-6-7-11-18/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,19,22)
• InChIKey: YXOGCFVWOBKCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-1-methyl-5-phenylpyrazole-3-carboxamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.439438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.659993
• LogD (pH = 7.4): 2.6599941
• Log P: 2.6599941
• 摩尔折射率: 100.9245 cm^3
• 极化性: 35.537285 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.9
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5