2-cyclopentyl-1-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 716671
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CCCC2)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncc1)CC1CCCC1
• InChI: InChI=1S/C19H28N6O/c1-23-17(13-24-11-8-20-14-24)21-22-19(23)16-6-9-25(10-7-16)18(26)12-15-4-2-3-5-15/h8,11,14-16H,2-7,9-10,12-13H2,1H3
• InChIKey: MJULGNYKWNIMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(cyclopentylacetyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18948603
• LogD (pH = 7.4): 0.6542562
• Log P: 0.71496576
• 摩尔折射率: 101.5313 cm^3
• 极化性: 38.058285 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: 1.38
• LOG S: -2.98
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5