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

• ChemBase编号: 528507
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cn2nncc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)Cn1ccnn1
• InChI: InChI=1S/C16H21N9O/c1-22-14(11-24-7-2-5-18-24)19-20-16(22)13-3-8-23(9-4-13)15(26)12-25-10-6-17-21-25/h2,5-7,10,13H,3-4,8-9,11-12H2,1H3
• InChIKey: XHCBKPFBEJBJIT-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-(1H-1,2,3-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1,2,3-triazol-1-yl)ethanone
• 别名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-1,2,3-triazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0986532
• LogD (pH = 7.4): -1.09836
• Log P: -1.0983562
• 摩尔折射率: 118.1662 cm^3
• 极化性: 35.172287 Å^3
• 极化表面积: 99.55 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: 6
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.48
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 5