2-{3-[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: 462213
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(n(c(nn1)C1CN(CC(=O)N2CCOCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H27N7O2/c1-22-16(13-25-7-3-5-19-25)20-21-18(22)15-4-2-6-23(12-15)14-17(26)24-8-10-27-11-9-24/h3,5,7,15H,2,4,6,8-14H2,1H3
• InChIKey: QIMCUMRFHYWSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[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-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethanone
• 别名: 4-({3-[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

• Log P: -0.9910098
• 摩尔折射率: 113.7564 cm^3
• 极化性: 38.38947 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7249272
• LogD (pH = 7.4): -1.2164063

Provided by Chembridge

• Log P: 0.14
• LOG S: -3.35
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0