5-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 570839
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)NC(CCn2c(ncc2)C)c2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C21H27N5O/c1-4-12-26-16(2)19(15-23-26)21(27)24-20(18-8-6-5-7-9-18)10-13-25-14-11-22-17(25)3/h5-9,11,14-15,20H,4,10,12-13H2,1-3H3,(H,24,27)
• InChIKey: UGNPZLKATRHHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8469925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4156017
• LogD (pH = 7.4): 2.1835928
• Log P: 2.4285054
• 摩尔折射率: 118.8882 cm^3
• 极化性: 40.46905 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 3.0
• LOG S: -4.43
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8