1-(2,3-dihydro-1H-inden-2-yl)-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazine

• ChemBase编号: 779832
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N5O/c26-20(19-22-21-18-7-3-4-8-25(18)19)24-11-9-23(10-12-24)17-13-15-5-1-2-6-16(15)14-17/h1-2,5-6,17H,3-4,7-14H2
• InChIKey: INSSSQRNBGPWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazine
• 别名: 3-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27163196
• LogD (pH = 7.4): 1.2843453
• Log P: 1.5480833
• 摩尔折射率: 102.8092 cm^3
• 极化性: 37.98915 Å^3
• 极化表面积: 54.26 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: 1.41
• LOG S: -2.97
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2