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

• ChemBase编号: 431169
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnc1C1CCN(c2nnccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCOCC1)C1CCN(CC1)c1cccnn1
• InChI: InChI=1S/C17H25N7O/c1-22-16(13-23-9-11-25-12-10-23)20-21-17(22)14-4-7-24(8-5-14)15-3-2-6-18-19-15/h2-3,6,14H,4-5,7-13H2,1H3
• InChIKey: DENWKICJSUYGBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.27886233
• LogD (pH = 7.4): -0.1893436
• Log P: -0.18811111
• 摩尔折射率: 99.7553 cm^3
• 极化性: 36.094193 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.43
• LOG S: -1.64
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4