N-[1-(hydroxymethyl)cyclopentyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 621957
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H23N3O4/c1-24-15-6-2-3-7-16(15)25-11-13-10-14(21-20-13)17(23)19-18(12-22)8-4-5-9-18/h2-3,6-7,10,22H,4-5,8-9,11-12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: GKPQRCPWDHYTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclopentyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.103767
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.65499
• LogD (pH = 7.4): 1.6468002
• Log P: 1.6550968
• 摩尔折射率: 93.3601 cm^3
• 极化性: 35.585476 Å^3
• 极化表面积: 96.47 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: 5
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.31
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 7