1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 470970
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12n(cnn2)cccc1NC(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C17H20N6OS/c24-17(20-15-6-2-8-23-12-18-21-16(15)23)19-13-4-1-7-22(10-13)11-14-5-3-9-25-14/h2-3,5-6,8-9,12-13H,1,4,7,10-11H2,(H2,19,20,24)
• InChIKey: IHCCMGAIUHFZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-[1-(2-thienylmethyl)piperidin-3-yl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.075163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.379962
• LogD (pH = 7.4): 0.3793381
• Log P: 1.0485022
• 摩尔折射率: 101.3218 cm^3
• 极化性: 36.703346 Å^3
• 极化表面积: 74.56 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4