N-cyclopropyl-2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyridine-4-carboxamide

• ChemBase编号: 614708
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n1(ncc(c1)CN(c1cc(C(=O)NC2CC2)ccn1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1nccc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C20H20FN5O/c1-25(19-10-15(8-9-22-19)20(27)24-17-4-5-17)12-14-11-23-26(13-14)18-6-2-16(21)3-7-18/h2-3,6-11,13,17H,4-5,12H2,1H3,(H,24,27)
• InChIKey: UZGACHPZNPTJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.4114065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8920352
• LogD (pH = 7.4): 2.950152
• Log P: 2.9509492
• 摩尔折射率: 103.0202 cm^3
• 极化性: 38.2099 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6