3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 514051
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H28N6O/c27-20(19-23-22-17-8-1-2-11-26(17)19)25-10-4-7-16(14-25)18-21-9-12-24(18)13-15-5-3-6-15/h9,12,15-16H,1-8,10-11,13-14H2
• InChIKey: WYLNWRXDVOLYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}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): 0.8004935
• LogD (pH = 7.4): 1.438416
• Log P: 1.4672002
• 摩尔折射率: 104.8891 cm^3
• 极化性: 38.896652 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.65
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4