3-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 618255
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C(C)C)cc(n[nH]1)C1CC1
• Canonical SMILES: CC(N(C(=O)c1[nH]nc(c1)C1CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)20(9-11-7-16-19(3)8-11)15(21)14-6-13(17-18-14)12-4-5-12/h6-8,10,12H,4-5,9H2,1-3H3,(H,17,18)
• InChIKey: GZHSFHAYOOOOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.678914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.332109
• LogD (pH = 7.4): 1.3300807
• Log P: 1.3323059
• 摩尔折射率: 93.1688 cm^3
• 极化性: 30.236235 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.66
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4