3-(1H-pyrazol-1-ylmethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide

• ChemBase编号: 569171
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H20N6O/c25-18(19-12-17-22-21-16-7-1-2-10-24(16)17)15-6-3-5-14(11-15)13-23-9-4-8-20-23/h3-6,8-9,11H,1-2,7,10,12-13H2,(H,19,25)
• InChIKey: RTNXDYUZJKVQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• IUPAC传统名: 3-(pyrazol-1-ylmethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.762267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9364197
• LogD (pH = 7.4): 0.9369193
• Log P: 0.93692565
• 摩尔折射率: 107.4934 cm^3
• 极化性: 35.184696 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.02
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5