5-chloro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 664291
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)nc(ncc1Cl)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1nc(C)ncc1Cl)C
• InChI: InChI=1S/C18H18ClN5O2/c1-12-20-9-16(19)17(22-12)18(25)23(2)10-13-8-21-24(11-13)14-5-4-6-15(7-14)26-3/h4-9,11H,10H2,1-3H3
• InChIKey: OXQVRBGSBFCZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: 5-chloro-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,2-dimethylpyrimidine-4-carboxamide
• 别名: 5-chloro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2788951
• LogD (pH = 7.4): 2.2789295
• Log P: 2.27893
• 摩尔折射率: 100.0888 cm^3
• 极化性: 37.949837 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.55
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5