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

• ChemBase编号: 741460
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCn2nccc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCn1nccc1C
• InChI: InChI=1S/C19H28N6O/c1-15-6-10-20-25(15)14-9-18(26)23-12-7-16(8-13-23)19-22-21-17-5-3-2-4-11-24(17)19/h6,10,16H,2-5,7-9,11-14H2,1H3
• InChIKey: NIOFRFVDNBSEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(5-methylpyrazol-1-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 3-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-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): 0.73191154
• LogD (pH = 7.4): 0.7327879
• Log P: 0.73279905
• 摩尔折射率: 113.3533 cm^3
• 极化性: 37.977036 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 1.37
• LOG S: -2.97
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4