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

• ChemBase编号: 495386
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H24N6O/c1-21-12-14(11-18-21)17(24)22-9-6-13(7-10-22)16-20-19-15-5-3-2-4-8-23(15)16/h11-13H,2-10H2,1H3
• InChIKey: PCEZYRHITBYPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-4-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(1-methylpyrazole-4-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(1-methyl-1H-pyrazol-4-yl)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): 0.47530788
• LogD (pH = 7.4): 0.4758181
• Log P: 0.47582462
• 摩尔折射率: 104.6758 cm^3
• 极化性: 34.098736 Å^3
• 极化表面积: 68.84 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: -0.28
• LOG S: -2.67
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 2