1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 851902
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCNc1ccncc1C
• InChI: InChI=1S/C16H23N5O/c1-11(2)14-9-15(21(4)20-14)16(22)19-8-7-18-13-5-6-17-10-12(13)3/h5-6,9-11H,7-8H2,1-4H3,(H,17,18)(H,19,22)
• InChIKey: LNNGOIIISREUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35590366
• LogD (pH = 7.4): 0.40835717
• Log P: 1.3405637
• 摩尔折射率: 99.774 cm^3
• 极化性: 32.46733 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.49
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6