2,6-dihydroxy-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide

• ChemBase编号: 675251
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(C(=O)NCC2(CC2)Cn2nccc2)c(O)cccc1O
• Canonical SMILES: O=C(c1c(O)cccc1O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C15H17N3O3/c19-11-3-1-4-12(20)13(11)14(21)16-9-15(5-6-15)10-18-8-2-7-17-18/h1-4,7-8,19-20H,5-6,9-10H2,(H,16,21)
• InChIKey: GXZXUMRTXFGZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide
• IUPAC传统名: 2,6-dihydroxy-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide
• 别名: 2,6-dihydroxy-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.041718
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.53655
• LogD (pH = 7.4): 2.448496
• Log P: 2.5379214
• 摩尔折射率: 88.8098 cm^3
• 极化性: 29.288988 Å^3
• 极化表面积: 87.38 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: 3
• Log P: 2.18
• LOG S: -2.58
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5