2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}piperidine-1-carboxamide

• ChemBase编号: 478621
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nc2n(n1)cccc2NC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H25N7O/c1-14-21-18-17(7-5-11-26(18)23-14)22-19(27)25-10-4-3-6-16(25)8-12-24-13-9-20-15(24)2/h5,7,9,11,13,16H,3-4,6,8,10,12H2,1-2H3,(H,22,27)
• InChIKey: VTTCYKLOWAPWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}piperidine-1-carboxamide
• IUPAC传统名: N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.103124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2339664
• LogD (pH = 7.4): 2.084418
• Log P: 2.3360581
• 摩尔折射率: 115.768 cm^3
• 极化性: 38.687607 Å^3
• 极化表面积: 80.35 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: 1
• Log P: 0.53
• LOG S: -2.33
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 4