2-[2-(propan-2-yl)-1H-imidazol-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: 444285
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H32N6O/c1-15(2)19-22-10-14-26(19)16(3)21(28)25-12-8-17(9-13-25)20-24-23-18-7-5-4-6-11-27(18)20/h10,14-17H,4-9,11-13H2,1-3H3
• InChIKey: GOXFMRABRURYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-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: 2-(2-isopropylimidazol-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-[2-(2-isopropyl-1H-imidazol-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): 0.95773274
• LogD (pH = 7.4): 1.7763054
• Log P: 1.9089221
• 摩尔折射率: 110.5883 cm^3
• 极化性: 41.657806 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: 1.67
• LOG S: -3.43
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4