N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 326873
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H19N5O2/c1-11-7-12(2)22-16(21-11)10-19-18(24)15-9-20-23-17(15)13-5-4-6-14(8-13)25-3/h4-9H,10H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: HBOIDGXYSMPXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.717536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8084328
• LogD (pH = 7.4): 1.8067127
• Log P: 1.8087848
• 摩尔折射率: 94.9185 cm^3
• 极化性: 36.612495 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 1.55
• LOG S: -2.98
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5