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

• ChemBase编号: 741439
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CC2CCCC2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)CC1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-23-16(11-25-13-19-12-20-25)21-22-18(23)15-6-8-24(9-7-15)17(26)10-14-4-2-3-5-14/h12-15H,2-11H2,1H3
• InChIKey: PVSVDIJAJDIXMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3507255
• LogD (pH = 7.4): 0.3510954
• Log P: 0.35110012
• 摩尔折射率: 111.7573 cm^3
• 极化性: 37.19302 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.43
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5