ethyl 6-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 385180
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCN(c2ncc(C(=O)OCC)cc2)CC1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H24ClN5O2/c1-4-26-18(25)14-5-6-16(20-11-14)24-9-7-23(8-10-24)12-15-13(2)21-22(3)17(15)19/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: NVBWYRXPKLWSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: ethyl 6-{4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• 别名: ethyl 6-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3991193
• LogD (pH = 7.4): 2.2347474
• Log P: 2.268238
• 摩尔折射率: 114.3806 cm^3
• 极化性: 38.703884 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.9
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6