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

• ChemBase编号: 608710
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C17H20N6O/c1-10(8-13-9-11(2)20-21-13)19-17(24)15-14(16(18)23-22-15)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H,19,24)(H,20,21)(H3,18,22,23)
• InChIKey: NSFYZDGPBXZCRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.369921
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2003776
• LogD (pH = 7.4): 1.2016873
• Log P: 1.20175
• 摩尔折射率: 94.4916 cm^3
• 极化性: 35.747837 Å^3
• 极化表面积: 112.48 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: 4
• Log P: 0.69
• LOG S: -2.15
• 极化表面积: 112.48 Å^2
• 可自由旋转的化学键: 5