1-ethyl-5-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 328585
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1n2c(nn1)CCCCC2)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nnc2n1CCCCC2)C(=O)O
• InChI: InChI=1S/C18H26N6O2/c1-2-24-14-8-7-12(10-13(14)17(22-24)18(25)26)19-11-16-21-20-15-6-4-3-5-9-23(15)16/h12,19H,2-11H2,1H3,(H,25,26)
• InChIKey: AALVWYFJNIFUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-[(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0799673
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3338797
• LogD (pH = 7.4): -1.439493
• Log P: -1.3357708
• 摩尔折射率: 110.7548 cm^3
• 极化性: 36.82525 Å^3
• 极化表面积: 97.86 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: 0.77
• LOG S: -2.47
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 5