N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 656042
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(C1CC1)Cc1ccccc1OC
• InChI: InChI=1S/C18H23N3O2/c1-3-6-14-11-16(20-19-14)18(22)21(15-9-10-15)12-13-7-4-5-8-17(13)23-2/h4-5,7-8,11,15H,3,6,9-10,12H2,1-2H3,(H,19,20)
• InChIKey: CAEUEKSSONLJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.759977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8041208
• LogD (pH = 7.4): 2.8024175
• Log P: 2.8042645
• 摩尔折射率: 90.6011 cm^3
• 极化性: 34.16747 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.16
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7