N-[(4-methoxyphenyl)methyl]-N,1-dipropyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 704200
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)CCC)n(ncc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccnn1CCC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H25N3O2/c1-4-12-20(14-15-6-8-16(23-3)9-7-15)18(22)17-10-11-19-21(17)13-5-2/h6-11H,4-5,12-14H2,1-3H3
• InChIKey: VXHALFNZVLMTPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N,1-dipropyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-N,2-dipropylpyrazole-3-carboxamide
• 别名: N-(4-methoxybenzyl)-N,1-dipropyl-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): 2.9445481
• LogD (pH = 7.4): 2.9445617
• Log P: 2.944562
• 摩尔折射率: 103.3317 cm^3
• 极化性: 34.89376 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: 3.46
• LOG S: -4.45
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8