N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 709680
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H23N5O2/c1-19(2,3)17-10-13(21-24-17)11-20-18(25)16-9-14(22-23-16)12-26-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: BCNQLXYNIFTIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107266
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1032953
• LogD (pH = 7.4): 3.0957265
• Log P: 3.1039643
• 摩尔折射率: 100.7732 cm^3
• 极化性: 37.622498 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7