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

• ChemBase编号: 570206
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(ncc(c1)C(=O)NCc1n2c(nn1)CCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H20N6O2/c1-26-15-7-3-2-6-14(15)24-12-13(10-20-24)18(25)19-11-17-22-21-16-8-4-5-9-23(16)17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,19,25)
• InChIKey: SSKYBGUWXNESBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1531925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.712352
• LogD (pH = 7.4): 0.71273416
• Log P: 0.7127397
• 摩尔折射率: 98.8023 cm^3
• 极化性: 36.632538 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5