4-(5-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 559982
• 分子式: C17H21ClN8O
• 平均质量: 388.85464
• 单一同位素质量: 388.15268501
• SMILES: n1(nc(c(c1C)Cl)C)CCn1nnc(c1)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCn1nnc(c1)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H21ClN8O/c1-12-16(18)13(2)26(22-12)4-3-25-11-15(21-23-25)14-9-19-17(20-10-14)24-5-7-27-8-6-24/h9-11H,3-8H2,1-2H3
• InChIKey: PQEAFRIXSBGUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8619903
• LogD (pH = 7.4): 1.8626732
• Log P: 1.8626819
• 摩尔折射率: 125.7344 cm^3
• 极化性: 39.290924 Å^3
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.74
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5