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

• ChemBase编号: 720993
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2ccccc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-24-18(15-26-11-5-10-21-26)22-23-20(24)17-8-12-25(13-9-17)19(27)14-16-6-3-2-4-7-16/h2-7,10-11,17H,8-9,12-15H2,1H3
• InChIKey: UYMUMAQRNPCVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethanone
• 别名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(phenylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0141345
• LogD (pH = 7.4): 1.0144209
• Log P: 1.0144246
• 摩尔折射率: 116.1288 cm^3
• 极化性: 39.15439 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: 1.45
• LOG S: -3.1
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5