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

• ChemBase编号: 734118
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C14H21N5O/c1-5-12(13-15-6-10(4)17-13)18-14(20)11-7-16-19(8-11)9(2)3/h6-9,12H,5H2,1-4H3,(H,15,17)(H,18,20)
• InChIKey: JYAMJVXUHZEGFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.314493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5703768
• LogD (pH = 7.4): 1.1342399
• Log P: 1.1506315
• 摩尔折射率: 88.6077 cm^3
• 极化性: 29.131237 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.06
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5