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

• ChemBase编号: 824529
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2n(ccc2)C)CC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H25N5O/c1-21-10-5-6-15(21)18(24)22-12-8-14(9-13-22)17-20-19-16-7-3-2-4-11-23(16)17/h5-6,10,14H,2-4,7-9,11-13H2,1H3
• InChIKey: XZKPLQKSMBCZMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(1-methylpyrrole-2-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-pyrrol-2-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2710228
• LogD (pH = 7.4): 1.2715195
• Log P: 1.2715259
• 摩尔折射率: 95.3054 cm^3
• 极化性: 34.973293 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.88
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2