N-cycloheptyl-3-ethyl-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 783567
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)C2CCCCCC2)[nH]nc(c1)CC
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1[nH]nc(c1)CC)C1CCCCCC1
• InChI: InChI=1S/C21H29N3O2/c1-3-17-14-20(23-22-17)21(25)24(18-10-6-4-5-7-11-18)15-16-9-8-12-19(13-16)26-2/h8-9,12-14,18H,3-7,10-11,15H2,1-2H3,(H,22,23)
• InChIKey: ACPVDSTWGMSQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-ethyl-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cycloheptyl-5-ethyl-N-[(3-methoxyphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-cycloheptyl-3-ethyl-N-(3-methoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.77596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1378207
• LogD (pH = 7.4): 4.13619
• Log P: 4.1379704
• 摩尔折射率: 104.4041 cm^3
• 极化性: 39.690117 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.9
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6