3-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 513892
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-3-12-25-16-20(17(2)23-25)21(26)22-19-10-7-13-24(15-19)14-11-18-8-5-4-6-9-18/h4-6,8-9,16,19H,3,7,10-15H2,1-2H3,(H,22,26)
• InChIKey: KQDDFJDELFFUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.585814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33832693
• LogD (pH = 7.4): 2.1125166
• Log P: 2.9834661
• 摩尔折射率: 117.3985 cm^3
• 极化性: 40.38864 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5