N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 724502
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H18N6O/c23-16(12-5-6-13-17-7-9-21(13)11-12)18-10-15-20-19-14-4-2-1-3-8-22(14)15/h5-7,9,11H,1-4,8,10H2,(H,18,23)
• InChIKey: YULJBGKUPJRJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.117752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6160282
• LogD (pH = 7.4): -0.009334092
• Log P: 0.01546476
• 摩尔折射率: 88.4568 cm^3
• 极化性: 31.840174 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 0.61
• LOG S: -1.98
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3