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

• ChemBase编号: 576257
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)N2CCOCC2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H27N7O2/c1-22-16(13-25-6-2-5-19-25)20-21-18(22)15-3-7-23(8-4-15)14-17(26)24-9-11-27-12-10-24/h2,5-6,15H,3-4,7-14H2,1H3
• InChIKey: SWYXGPSLGNDIOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.945034
• LogD (pH = 7.4): -1.4004025
• Log P: -1.1469172
• 摩尔折射率: 113.9104 cm^3
• 极化性: 38.389748 Å^3
• 极化表面积: 81.31 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: -0.07
• LOG S: -3.17
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 5