N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 551019
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C18H23N5O2/c24-18(17-21-20-16-5-1-2-10-23(16)17)22(13-15-4-3-11-25-15)12-14-6-8-19-9-7-14/h6-9,15H,1-5,10-13H2
• InChIKey: WUONYGDPIHUYMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40389448
• LogD (pH = 7.4): 0.51194316
• Log P: 0.5135636
• 摩尔折射率: 95.1221 cm^3
• 极化性: 35.32663 Å^3
• 极化表面积: 73.14 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: 0
• Log P: -0.17
• LOG S: -1.55
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5