N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 595120
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C17H27N5O/c1-11(2)13-9-14(22(7)20-13)16(23)21(6)10-12-8-15(19-18-12)17(3,4)5/h8-9,11H,10H2,1-7H3,(H,18,19)
• InChIKey: IWYKETRCFRWGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-isopropyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8729205
• LogD (pH = 7.4): 2.8735485
• Log P: 2.8735566
• 摩尔折射率: 103.975 cm^3
• 极化性: 34.55431 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.45
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5