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

• ChemBase编号: 474611
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1nc(c[nH]1)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C13H19N5O/c1-3-4-10-7-11(18-17-10)13(19)14-6-5-12-15-8-9(2)16-12/h7-8H,3-6H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)
• InChIKey: NHTLNHHLXCTDMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.798324
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.26072377
• LogD (pH = 7.4): 0.55463254
• Log P: 0.5957744
• 摩尔折射率: 73.6027 cm^3
• 极化性: 27.299025 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.13
• LOG S: -2.53
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6