N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 387318
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1n[nH]c(c1)C1CC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C17H17N5O2/c23-13-5-3-11(4-6-13)15-8-16(22-21-15)17(24)18-9-12-7-14(20-19-12)10-1-2-10/h3-8,10,23H,1-2,9H2,(H,18,24)(H,19,20)(H,21,22)
• InChIKey: PSETUKYLAARZLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.146892
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7344763
• LogD (pH = 7.4): 1.7270964
• Log P: 1.7347172
• 摩尔折射率: 90.464 cm^3
• 极化性: 34.48394 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.8
• LOG S: -1.66
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 5