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

• ChemBase编号: 577734
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(n(c(nn1)C1CN(CCN2CCOCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CCN1CCOCC1)Cn1cccn1
• InChI: InChI=1S/C18H29N7O/c1-22-17(15-25-7-3-5-19-25)20-21-18(22)16-4-2-6-24(14-16)9-8-23-10-12-26-13-11-23/h3,5,7,16H,2,4,6,8-15H2,1H3
• InChIKey: QCUVERYFFGSCKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1267362
• LogD (pH = 7.4): -1.4098508
• Log P: -0.090758085
• 摩尔折射率: 114.0753 cm^3
• 极化性: 38.66609 Å^3
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.24
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 6