N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 664534
• 分子式: C14H18ClN5O
• 平均质量: 307.77862
• 单一同位素质量: 307.1199879
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H18ClN5O/c1-4-12-17-7-11(8-18-12)14(21)16-5-6-20-10(3)13(15)9(2)19-20/h7-8H,4-6H2,1-3H3,(H,16,21)
• InChIKey: KPRISEWPTVRLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.180363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2753017
• LogD (pH = 7.4): 1.2758399
• Log P: 1.2758474
• 摩尔折射率: 93.4871 cm^3
• 极化性: 30.551289 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.97
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5