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

• ChemBase编号: 684333
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H25N5O/c1-5-15-17-8-10-21(15)9-6-7-18-16(22)14-11-13(12(2)3)19-20(14)4/h8,10-12H,5-7,9H2,1-4H3,(H,18,22)
• InChIKey: NCGBHZOVKJHBGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56625354
• LogD (pH = 7.4): 1.3627769
• Log P: 1.5608029
• 摩尔折射率: 98.4804 cm^3
• 极化性: 32.727722 Å^3
• 极化表面积: 64.74 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: 0.66
• LOG S: -1.98
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7