4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide

• ChemBase编号: 424579
• 分子式: C17H23N9O2
• 平均质量: 385.42362
• 单一同位素质量: 385.19747102
• SMILES: c1(n(nnn1)CCCC(=O)NCc1n2c(nn1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NCc1nnc2n1cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H23N9O2/c27-17(18-12-15-20-19-14-4-1-2-6-25(14)15)5-3-7-26-16(21-22-23-26)13-24-8-10-28-11-9-24/h1-2,4,6H,3,5,7-13H2,(H,18,27)
• InChIKey: IOLUGYAGPGUADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide
• 别名: 4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.013149
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8557168
• LogD (pH = 7.4): -1.8079878
• Log P: -1.8073434
• 摩尔折射率: 116.7709 cm^3
• 极化性: 38.268623 Å^3
• 极化表面积: 115.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.63
• 极化表面积: 115.36 Å^2
• 可自由旋转的化学键: 8