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

• ChemBase编号: 433678
• 分子式: C24H28FN5O3
• 平均质量: 453.5092232
• 单一同位素质量: 453.217618
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC)C(C)C
• InChI: InChI=1S/C24H28FN5O3/c1-15(2)29(11-12-32-3)23(31)18-14-27-30(22(18)16-5-6-16)24-26-10-9-20(28-24)17-7-8-21(33-4)19(25)13-17/h7-10,13-16H,5-6,11-12H2,1-4H3
• InChIKey: LDIFABAUWDJXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-methoxyethyl)-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-isopropyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-isopropyl-N-(2-methoxyethyl)-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): 3.48017
• LogD (pH = 7.4): 3.4801767
• Log P: 3.480177
• 摩尔折射率: 123.8996 cm^3
• 极化性: 47.39237 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.88
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6