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

• ChemBase编号: 401792
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: n1(c(c(cn1)C(=O)NCCCOC)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCCCNC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C20H23N5O2S/c1-13-11-22-20(24-17(13)16-5-3-10-28-16)25-18(14-6-7-14)15(12-23-25)19(26)21-8-4-9-27-2/h3,5,10-12,14H,4,6-9H2,1-2H3,(H,21,26)
• InChIKey: QHDKQISDMSOQBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8486094
• LogD (pH = 7.4): 2.848616
• Log P: 2.8486164
• 摩尔折射率: 109.9524 cm^3
• 极化性: 41.958847 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.05
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7