N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 591578
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CCC1(O)CCCC1)C
• Canonical SMILES: CN(C(=O)c1cc([nH]n1)COc1ccccc1)CCC1(O)CCCC1
• InChI: InChI=1S/C19H25N3O3/c1-22(12-11-19(24)9-5-6-10-19)18(23)17-13-15(20-21-17)14-25-16-7-3-2-4-8-16/h2-4,7-8,13,24H,5-6,9-12,14H2,1H3,(H,20,21)
• InChIKey: WQFBUKFCHQJLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0963917
• LogD (pH = 7.4): 2.0955365
• Log P: 2.0964038
• 摩尔折射率: 96.659 cm^3
• 极化性: 36.720703 Å^3
• 极化表面积: 78.45 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: 0.76
• LOG S: -2.35
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7