3-(3-methoxyphenyl)-N-(2-oxoazepan-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 375004
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC1CCCCNC1=O
• InChI: InChI=1S/C17H20N4O3/c1-24-12-6-4-5-11(9-12)14-10-15(21-20-14)17(23)19-13-7-2-3-8-18-16(13)22/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: COLQLWUYBNQNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-(2-oxoazepan-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-(2-oxoazepan-3-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-(2-oxo-3-azepanyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.348793
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1041138
• LogD (pH = 7.4): 1.099451
• Log P: 1.104191
• 摩尔折射率: 89.5162 cm^3
• 极化性: 34.976494 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.87
• LOG S: -2.16
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4