N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 829400
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C1(C(=O)NC(c2c(n(nc2)c2ccc(cc2)OC)C)C)(CC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C21H25N5O2/c1-15(24-20(27)21(9-10-21)14-25-12-4-11-22-25)19-13-23-26(16(19)2)17-5-7-18(28-3)8-6-17/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,24,27)
• InChIKey: YRFXGGZQOQHYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.873745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4366393
• LogD (pH = 7.4): 2.436864
• Log P: 2.4368668
• 摩尔折射率: 118.7436 cm^3
• 极化性: 41.450855 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 1.62
• LOG S: -3.35
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7