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

• ChemBase编号: 367404
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2c(nccc2)SC)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H25N5OS/c1-26-18-15(6-5-10-20-18)19(25)23-12-8-14(9-13-23)17-22-21-16-7-3-2-4-11-24(16)17/h5-6,10,14H,2-4,7-9,11-13H2,1H3
• InChIKey: MZMDSKGZTDHKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-(methylsulfanyl)-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyridine
• 别名: 3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0521877
• LogD (pH = 7.4): 2.052957
• Log P: 2.0529668
• 摩尔折射率: 106.6879 cm^3
• 极化性: 39.50778 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.08
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3