1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 526322
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C14H21N5O3/c20-13(18-7-5-15-8-10(9-18)14(21)22)12-17-16-11-4-2-1-3-6-19(11)12/h10,15H,1-9H2,(H,21,22)
• InChIKey: XFBVKHGWLLZTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-1,4-diazepane-6-carboxylic acid
• 别名: 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9784791
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3076165
• LogD (pH = 7.4): -3.3332822
• Log P: -3.307628
• 摩尔折射率: 80.609 cm^3
• 极化性: 29.909576 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.97
• LOG S: -1.92
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 2