N-[(4-hydroxyazepan-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 627502
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C18H24N4O3/c1-25-14-5-3-13(4-6-14)15-11-16(22-21-15)17(23)20-12-18(24)7-2-9-19-10-8-18/h3-6,11,19,24H,2,7-10,12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: UKFFAKMOAGIEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.300225
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.6637185
• LogD (pH = 7.4): -1.8047855
• Log P: -0.2774368
• 摩尔折射率: 95.8083 cm^3
• 极化性: 37.746212 Å^3
• 极化表面积: 99.27 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: 5
• 质子供体: 4
• Log P: -0.2
• LOG S: -2.85
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 5