5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(oxolan-3-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 437623
• 分子式: C23H25N5O4
• 平均质量: 435.4757
• 单一同位素质量: 435.19065431
• SMILES: n1(c(c(C(=O)NC2CCOC2)cn1)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1COCC1)OC
• InChI: InChI=1S/C23H25N5O4/c1-30-16-5-6-20(31-2)17(11-16)19-7-9-24-23(27-19)28-21(14-3-4-14)18(12-25-28)22(29)26-15-8-10-32-13-15/h5-7,9,11-12,14-15H,3-4,8,10,13H2,1-2H3,(H,26,29)
• InChIKey: RSVJFTKYRLKKKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-(tetrahydro-3-furanyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.565743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1309397
• LogD (pH = 7.4): 2.1309462
• Log P: 2.1309464
• 摩尔折射率: 118.6489 cm^3
• 极化性: 45.844204 Å^3
• 极化表面积: 100.39 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: 8
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.9
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 5