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

• ChemBase编号: 556387
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: n1(c(c(C(=O)NC2CCOC2)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1COCC1)C
• InChI: InChI=1S/C21H23N5O2S/c1-12-9-16(13(2)29-12)18-5-7-22-21(25-18)26-19(14-3-4-14)17(10-23-26)20(27)24-15-6-8-28-11-15/h5,7,9-10,14-15H,3-4,6,8,11H2,1-2H3,(H,24,27)
• InChIKey: FVWINYIRMAVYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5184457
• LogD (pH = 7.4): 3.5184522
• Log P: 3.5184526
• 摩尔折射率: 112.9409 cm^3
• 极化性: 42.984905 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -6.07
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5