5-cyclopropyl-N-ethyl-N-(2-hydroxyethyl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 712025
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC)CC
• InChI: InChI=1S/C22H25N5O3/c1-3-26(11-12-28)21(29)18-14-24-27(20(18)15-7-8-15)22-23-10-9-19(25-22)16-5-4-6-17(13-16)30-2/h4-6,9-10,13-15,28H,3,7-8,11-12H2,1-2H3
• InChIKey: OKGQEMSDKFSCIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-ethyl-N-(2-hydroxyethyl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-ethyl-N-(2-hydroxyethyl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-ethyl-N-(2-hydroxyethyl)-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2777665
• LogD (pH = 7.4): 2.2777734
• Log P: 2.2777734
• 摩尔折射率: 114.5132 cm^3
• 极化性: 43.965256 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.52
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6