N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-methoxy-N-methylpyridine-3-carboxamide

• ChemBase编号: 471332
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C(=O)(c1c(nccc1)OC)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1ncccc1C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C15H18N4O2/c1-19(9-11-8-13(18-17-11)10-5-6-10)15(20)12-4-3-7-16-14(12)21-2/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,17,18)
• InChIKey: HFSHUCVDJGJCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-methoxy-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-methoxy-N-methylpyridine-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-methoxy-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2236269
• LogD (pH = 7.4): 1.2238092
• Log P: 1.2238117
• 摩尔折射率: 79.6705 cm^3
• 极化性: 29.610792 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.06
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4