N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 581259
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1[nH]nc(c1)c1cccn1C)CC
• InChI: InChI=1S/C19H24N6O/c1-4-25(5-2)18-14(8-6-10-20-18)13-21-19(26)16-12-15(22-23-16)17-9-7-11-24(17)3/h6-12H,4-5,13H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: GXJXOZWXIPXGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.372735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.74943
• LogD (pH = 7.4): 2.4220977
• Log P: 2.4513023
• 摩尔折射率: 104.5902 cm^3
• 极化性: 39.427708 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7