N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 740567
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(n2nccc2)C1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C18H20N6OS/c1-2-14-12-26-17(22-14)9-20-18(25)13-4-5-16(19-8-13)23-10-15(11-23)24-7-3-6-21-24/h3-8,12,15H,2,9-11H2,1H3,(H,20,25)
• InChIKey: JFVNKPUHHKZMTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.300313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8561168
• LogD (pH = 7.4): 1.9374039
• Log P: 1.9385526
• 摩尔折射率: 111.6783 cm^3
• 极化性: 37.374454 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6