6-(dimethylamino)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 750120
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: C(=O)(c1cnc(N(C)C)cc1)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C15H21N5O2/c1-19(2)14-6-5-11(8-16-14)15(21)20(3)9-12-7-13(10-22-4)18-17-12/h5-8H,9-10H2,1-4H3,(H,17,18)
• InChIKey: ZVSCNKLZWKEMOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 11.775921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5615408
• LogD (pH = 7.4): 0.6605239
• Log P: 0.6619741
• 摩尔折射率: 86.7374 cm^3
• 极化性: 31.565115 Å^3
• 极化表面积: 74.35 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.61
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6