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

• ChemBase编号: 516295
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nccc2C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)Cn1nccc1C
• InChI: InChI=1S/C20H31N7O/c1-16-6-9-21-27(16)15-19(28)26-12-7-17(8-13-26)20-23-22-18(24(20)2)14-25-10-4-3-5-11-25/h6,9,17H,3-5,7-8,10-15H2,1-2H3
• InChIKey: VCVIHZKWXNLNTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2904621
• LogD (pH = 7.4): 0.0026931877
• Log P: 0.12151066
• 摩尔折射率: 122.1276 cm^3
• 极化性: 41.417522 Å^3
• 极化表面积: 72.08 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: 1.44
• LOG S: -3.24
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5