1-(2,5-dimethylfuran-3-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 523827
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCC(c3n4c(nn3)CCCCC4)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H26N4O2/c1-13-12-16(14(2)25-13)19(24)22-10-7-15(8-11-22)18-21-20-17-6-4-3-5-9-23(17)18/h12,15H,3-11H2,1-2H3
• InChIKey: KTJMVLNDJQXGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5868297
• LogD (pH = 7.4): 1.5873264
• Log P: 1.5873327
• 摩尔折射率: 98.5852 cm^3
• 极化性: 35.915874 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.47
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2