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

• ChemBase编号: 607127
• 分子式: C17H16ClN7O
• 平均质量: 369.80824
• 单一同位素质量: 369.11048585
• SMILES: n1(nc(c(c1C)Cl)C)CCn1nnc(c1)c1cnc(nc1)c1occc1
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCn1nnc(c1)c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C17H16ClN7O/c1-11-16(18)12(2)25(22-11)6-5-24-10-14(21-23-24)13-8-19-17(20-9-13)15-4-3-7-26-15/h3-4,7-10H,5-6H2,1-2H3
• InChIKey: QLKJPDVSAMYUPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.395459
• LogD (pH = 7.4): 2.3959823
• Log P: 2.395989
• 摩尔折射率: 130.0873 cm^3
• 极化性: 37.95223 Å^3
• 极化表面积: 87.45 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: 2.38
• LOG S: -3.93
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5