1-(2-aminoethyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 681544
• 分子式: C13H20N8O
• 平均质量: 304.3509
• 单一同位素质量: 304.1760073
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C13H20N8O/c14-5-7-20-9-10(16-19-20)13(22)15-8-12-18-17-11-4-2-1-3-6-21(11)12/h9H,1-8,14H2,(H,15,22)
• InChIKey: YQNBAGZLKQRSKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.586704
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1353183
• LogD (pH = 7.4): -3.3066967
• Log P: -1.2409678
• 摩尔折射率: 93.4166 cm^3
• 极化性: 30.014519 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.24
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5