N-ethyl-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 609366
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(cn[nH]1)CC)C1CCN(c2ncc(C(=O)NCC)cc2)CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C18H25N5O/c1-3-13-12-21-22-17(13)14-7-9-23(10-8-14)16-6-5-15(11-20-16)18(24)19-4-2/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: URSPXDGTAVFFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.566182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1746635
• LogD (pH = 7.4): 2.2633448
• Log P: 2.2646098
• 摩尔折射率: 97.4366 cm^3
• 极化性: 35.495632 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.93
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5