4-amino-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyridine-2-carboxamide

• ChemBase编号: 660442
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1cc(N)ccn1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1nccc(c1)N)C)CC
• InChI: InChI=1S/C15H21N5O/c1-4-12(5-2)20-14(8-10(3)19-20)18-15(21)13-9-11(16)6-7-17-13/h6-9,12H,4-5H2,1-3H3,(H2,16,17)(H,18,21)
• InChIKey: PYJMVEGNVWWWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyridine-2-carboxamide
• IUPAC传统名: 4-amino-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]pyridine-2-carboxamide
• 别名: 4-amino-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.764189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8470078
• LogD (pH = 7.4): 1.8710088
• Log P: 1.8713316
• 摩尔折射率: 94.7266 cm^3
• 极化性: 30.885082 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 2.39
• LOG S: -3.33
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5