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

• ChemBase编号: 610917
• 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(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC)C
• InChI: InChI=1S/C22H25N5O3/c1-26(11-12-29-2)21(28)18-14-24-27(20(18)15-7-8-15)22-23-10-9-19(25-22)16-5-4-6-17(13-16)30-3/h4-6,9-10,13-15H,7-8,11-12H2,1-3H3
• InChIKey: YHNYIPBSXWSCRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.564085
• LogD (pH = 7.4): 2.564092
• Log P: 2.564092
• 摩尔折射率: 114.5158 cm^3
• 极化性: 44.037487 Å^3
• 极化表面积: 82.37 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: 0
• Log P: 2.29
• LOG S: -3.82
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6