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

• ChemBase编号: 520471
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCN1CCOCC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCN1CCOCC1)Cn1cccn1
• InChI: InChI=1S/C19H31N7O/c1-2-26-18(16-25-7-3-6-20-25)21-22-19(26)17-4-8-23(9-5-17)10-11-24-12-14-27-15-13-24/h3,6-7,17H,2,4-5,8-16H2,1H3
• InChIKey: GPWCOWNWZHPROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)morpholine
• 别名: 4-(2-{4-[4-ethyl-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): -2.9716065
• LogD (pH = 7.4): -1.2698689
• Log P: 0.11014241
• 摩尔折射率: 118.9779 cm^3
• 极化性: 40.504322 Å^3
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.45
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 7