N-cyclopropyl-4-[methyl({[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl})amino]pyridine-2-carboxamide

• ChemBase编号: 781845
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(n[nH]c(c1)CN(c1cc(C(=O)NC2CC2)ncc1)C)c1sccc1
• Canonical SMILES: CN(c1ccnc(c1)C(=O)NC1CC1)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C18H19N5OS/c1-23(11-13-9-15(22-21-13)17-3-2-8-25-17)14-6-7-19-16(10-14)18(24)20-12-4-5-12/h2-3,6-10,12H,4-5,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: KAEXXCOBQROQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[methyl({[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl})amino]pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[methyl({[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl})amino]pyridine-2-carboxamide
• 别名: N-cyclopropyl-4-(methyl{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}amino)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.684876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4868414
• LogD (pH = 7.4): 2.5473933
• Log P: 2.5482304
• 摩尔折射率: 98.9756 cm^3
• 极化性: 37.897346 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.59
• LOG S: -3.99
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6