N-(2-hydroxyethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 371756
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1OC)C(C)C
• InChI: InChI=1S/C21H25N5O3/c1-14(2)25(11-12-27)20(28)17-13-23-26(15(17)3)21-22-10-9-18(24-21)16-7-5-6-8-19(16)29-4/h5-10,13-14,27H,11-12H2,1-4H3
• InChIKey: LXSLWIUURFJGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-isopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-N-isopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.27057
• LogD (pH = 7.4): 2.270579
• Log P: 2.270579
• 摩尔折射率: 111.7386 cm^3
• 极化性: 42.856236 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.95
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5