N-butyl-1-ethyl-N-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 556677
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)CCCC)c(n(nc1)CC)C
• Canonical SMILES: CCCCN(C(=O)c1cnn(c1C)CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H27N3O2/c1-5-7-11-21(14-16-9-8-10-17(12-16)24-4)19(23)18-13-20-22(6-2)15(18)3/h8-10,12-13H,5-7,11,14H2,1-4H3
• InChIKey: KYIZINWNGODWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-ethyl-N-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-butyl-1-ethyl-N-[(3-methoxyphenyl)methyl]-5-methylpyrazole-4-carboxamide
• 别名: N-butyl-1-ethyl-N-(3-methoxybenzyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1461244
• LogD (pH = 7.4): 3.146168
• Log P: 3.1461685
• 摩尔折射率: 108.6809 cm^3
• 极化性: 36.655056 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8