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

• ChemBase编号: 839115
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C15H19N9O/c25-15(16-9-13-18-17-12-5-1-2-8-23(12)13)11-24-14(19-20-21-24)10-22-6-3-4-7-22/h1-2,5,8H,3-4,6-7,9-11H2,(H,16,25)
• InChIKey: HUWUQTJSIHFZSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.519106
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6049151
• LogD (pH = 7.4): -1.7448326
• Log P: -1.7087194
• 摩尔折射率: 105.783 cm^3
• 极化性: 33.876095 Å^3
• 极化表面积: 106.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.02
• 极化表面积: 106.13 Å^2
• 可自由旋转的化学键: 6