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

• ChemBase编号: 544237
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H24N6/c1-13-6-7-15(19-18-13)22-11-8-14(9-12-22)17-21-20-16-5-3-2-4-10-23(16)17/h6-7,14H,2-5,8-12H2,1H3
• InChIKey: IYVLIRJGWXGEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyridazine
• IUPAC传统名: 3-methyl-6-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyridazine
• 别名: 3-[1-(6-methyl-3-pyridazinyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3505832
• LogD (pH = 7.4): 1.3859335
• Log P: 1.3864013
• 摩尔折射率: 93.9406 cm^3
• 极化性: 33.70355 Å^3
• 极化表面积: 59.73 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: 1.1
• LOG S: -2.42
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2