N-[3-(cyclopentyloxy)propyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 853500
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCCCOC1CCCC1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCCCOC1CCCC1
• InChI: InChI=1S/C19H25N3O3/c1-24-18-10-5-4-9-15(18)16-13-17(22-21-16)19(23)20-11-6-12-25-14-7-2-3-8-14/h4-5,9-10,13-14H,2-3,6-8,11-12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ISRWVCZMPMEYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-5-(2-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.184637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5147407
• LogD (pH = 7.4): 2.5079389
• Log P: 2.5148377
• 摩尔折射率: 97.1475 cm^3
• 极化性: 38.140675 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.17
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8