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

• ChemBase编号: 705993
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C16H23N7O/c1-21-11-17-18-14(21)10-12-5-8-22(9-6-12)16(24)15-20-19-13-4-2-3-7-23(13)15/h11-12H,2-10H2,1H3
• InChIKey: FCUDLVTWHDVRJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6867148
• LogD (pH = 7.4): -0.6857161
• Log P: -0.68570334
• 摩尔折射率: 93.2914 cm^3
• 极化性: 33.19181 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.9
• LOG S: -1.29
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3