3-(4-methoxyphenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 486348
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-26-15-5-3-14(4-6-15)16-11-17(23-22-16)18(25)20-12-19(7-8-19)13-24-10-2-9-21-24/h2-6,9-11H,7-8,12-13H2,1H3,(H,20,25)(H,22,23)
• InChIKey: FBJZGOHTKWVWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.459901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9444382
• LogD (pH = 7.4): 1.940965
• Log P: 1.9446416
• 摩尔折射率: 109.6403 cm^3
• 极化性: 38.318886 Å^3
• 极化表面积: 84.83 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: 0.77
• LOG S: -2.42
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7