N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-1-ethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 424785
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OCC)ccc2)nn(cc1)CC
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)c1ccn(n1)CC)C1CC1
• InChI: InChI=1S/C18H23N3O2/c1-3-20-11-10-17(19-20)18(22)21(15-8-9-15)13-14-6-5-7-16(12-14)23-4-2/h5-7,10-12,15H,3-4,8-9,13H2,1-2H3
• InChIKey: AGJMBMLVEULDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-1-ethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-1-ethylpyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-(3-ethoxybenzyl)-1-ethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 极化性: 34.16931 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8309298
• LogD (pH = 7.4): 2.830931
• Log P: 2.830931
• 摩尔折射率: 101.2454 cm^3

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.84