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

• ChemBase编号: 365678
• 分子式: C20H33N7O
• 平均质量: 387.52232
• 单一同位素质量: 387.27465871
• SMILES: n1(c(nnc1C1CCN(Cc2cn(nc2)C(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cnn(c1)C(C)C)CN1CCOCC1
• InChI: InChI=1S/C20H33N7O/c1-16(2)27-14-17(12-21-27)13-25-6-4-18(5-7-25)20-23-22-19(24(20)3)15-26-8-10-28-11-9-26/h12,14,16,18H,4-11,13,15H2,1-3H3
• InChIKey: GZCRNSCQONHHDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0212433
• LogD (pH = 7.4): -0.19539756
• Log P: 0.4494697
• 摩尔折射率: 123.9203 cm^3
• 极化性: 42.337837 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: 0.43
• LOG S: -1.38
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 6