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

• ChemBase编号: 745556
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CCCC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CC1CCCC1)Cn1cncc1
• InChI: InChI=1S/C20H30N6O/c1-2-26-18(14-24-12-9-21-15-24)22-23-20(26)17-7-10-25(11-8-17)19(27)13-16-5-3-4-6-16/h9,12,15-17H,2-8,10-11,13-14H2,1H3
• InChIKey: RELOIHFGHTVLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(cyclopentylacetyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): 0.5463055
• LogD (pH = 7.4): 1.0110645
• Log P: 1.0717736
• 摩尔折射率: 106.2799 cm^3
• 极化性: 39.89558 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.54
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6