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

• ChemBase编号: 643871
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCc1ccc(cc1)OC
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C18H25N3O2/c1-4-12-21-14(2)17(13-20-21)18(22)19-11-5-6-15-7-9-16(23-3)10-8-15/h7-10,13H,4-6,11-12H2,1-3H3,(H,19,22)
• InChIKey: REDPBXWQSIFTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.770975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8543012
• LogD (pH = 7.4): 2.8543448
• Log P: 2.8543456
• 摩尔折射率: 103.7906 cm^3
• 极化性: 34.816307 Å^3

Provided by Chembridge

• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.31