2-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 392668
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: n1(c2c(c3nc(C(=O)N4CCCC4)cnc3)ccc(c2)Cl)nc(cc1C)C
• Canonical SMILES: Clc1ccc(c(c1)n1nc(cc1C)C)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H20ClN5O/c1-13-9-14(2)26(24-13)19-10-15(21)5-6-16(19)17-11-22-12-18(23-17)20(27)25-7-3-4-8-25/h5-6,9-12H,3-4,7-8H2,1-2H3
• InChIKey: OULHHVDLDBLIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6801176
• LogD (pH = 7.4): 2.6813953
• Log P: 2.6814115
• 摩尔折射率: 105.4569 cm^3
• 极化性: 41.436974 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.55
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3