N-cyclohexyl-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase编号: 441031
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12n(ccc(C(=O)N(Cc3ncccc3)C3CCCCC3)c1)cnn2
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C19H21N5O/c25-19(15-9-11-23-14-21-22-18(23)12-15)24(17-7-2-1-3-8-17)13-16-6-4-5-10-20-16/h4-6,9-12,14,17H,1-3,7-8,13H2
• InChIKey: AUESWDMSZLGUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• 别名: N-cyclohexyl-N-(pyridin-2-ylmethyl)[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.41
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.4666929
• LogD (pH = 7.4): 1.4844025
• Log P: 1.4846333
• 摩尔折射率: 97.9721 cm^3
• 极化性: 36.099342 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4