N-cyclohexyl-3-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]formamido}propanamide

• ChemBase编号: 694598
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(ncc(c1)C(=O)NCCC(=O)NC1CCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-27-18-10-6-5-9-17(18)24-14-15(13-22-24)20(26)21-12-11-19(25)23-16-7-3-2-4-8-16/h5-6,9-10,13-14,16H,2-4,7-8,11-12H2,1H3,(H,21,26)(H,23,25)
• InChIKey: PUPHSTYWPQCGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[1-(2-methoxyphenyl)pyrazol-4-yl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.299258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9067042
• LogD (pH = 7.4): 1.9067088
• Log P: 1.9067094
• 摩尔折射率: 103.3751 cm^3
• 极化性: 39.82452 Å^3
• 极化表面积: 85.25 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: 2.63
• LOG S: -4.15
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7