N-[1-(methoxymethyl)cyclopentyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 530721
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(ncc(c1)C(=O)NC1(COC)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C18H23N3O3/c1-23-13-18(9-5-6-10-18)20-17(22)14-11-19-21(12-14)15-7-3-4-8-16(15)24-2/h3-4,7-8,11-12H,5-6,9-10,13H2,1-2H3,(H,20,22)
• InChIKey: WLTBZSOETFFNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.494377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2071993
• LogD (pH = 7.4): 2.207204
• Log P: 2.2072046
• 摩尔折射率: 92.2043 cm^3
• 极化性: 35.621017 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.67
• LOG S: -3.88
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6