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

• ChemBase编号: 604970
• 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)n(ncc1)CC
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1ccnn1CC)C1CCCCCC1
• InChI: InChI=1S/C21H29N3O2/c1-3-24-20(13-14-22-24)21(25)23(18-10-6-4-5-7-11-18)16-17-9-8-12-19(15-17)26-2/h8-9,12-15,18H,3-7,10-11,16H2,1-2H3
• InChIKey: ZGXZFVWCBUPGBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7865345
• LogD (pH = 7.4): 3.7865481
• Log P: 3.7865484
• 摩尔折射率: 115.1503 cm^3
• 极化性: 39.68978 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.03
• LOG S: -4.38
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6