1-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 549076
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H28N4O/c1-15(2)17-14-18(23(4)21-17)19(24)20-11-13-22(3)12-10-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,20,24)
• InChIKey: VZUCUUPYQWPTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.062965155
• LogD (pH = 7.4): 1.6904558
• Log P: 2.8020945
• 摩尔折射率: 109.9936 cm^3
• 极化性: 37.434547 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8