N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]pyridine-4-carboxamide

• ChemBase编号: 737238
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1ccncc1
• Canonical SMILES: Cc1cnn(c1NC(=O)c1ccncc1)C(C1CC1)C
• InChI: InChI=1S/C15H18N4O/c1-10-9-17-19(11(2)12-3-4-12)14(10)18-15(20)13-5-7-16-8-6-13/h5-9,11-12H,3-4H2,1-2H3,(H,18,20)
• InChIKey: RIZRNNBETRHZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]pyridine-4-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.475769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.074904
• LogD (pH = 7.4): 2.075179
• Log P: 2.075183
• 摩尔折射率: 88.9933 cm^3
• 极化性: 29.015034 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4