3-(2-ethyl-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: 839138
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCn2c(ncc2)CC)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H30N6O/c1-2-17-21-10-15-24(17)14-9-19(27)25-12-7-16(8-13-25)20-23-22-18-6-4-3-5-11-26(18)20/h10,15-16H,2-9,11-14H2,1H3
• InChIKey: PMPBCCJGBVSEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-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: 3-(2-ethylimidazol-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-(2-ethyl-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): 0.03972632
• LogD (pH = 7.4): 0.83723795
• Log P: 1.0341843
• 摩尔折射率: 106.2193 cm^3
• 极化性: 39.821033 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5