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

• ChemBase编号: 535157
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C17H20N4O2/c1-20(11-13-10-12-6-2-3-7-14(12)23-13)17(22)16-19-18-15-8-4-5-9-21(15)16/h2-3,6-7,13H,4-5,8-11H2,1H3
• InChIKey: BMUCCJLSPKJWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3318092
• LogD (pH = 7.4): 1.3318782
• Log P: 1.331879
• 摩尔折射率: 87.9437 cm^3
• 极化性: 32.51576 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.52
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3