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

• ChemBase编号: 682992
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O2S/c1-17-14-21(18(2)34-17)23-10-11-27-26(29-23)31-24(20-8-9-20)22(15-28-31)25(33)30(12-13-32)16-19-6-4-3-5-7-19/h3-7,10-11,14-15,20,32H,8-9,12-13,16H2,1-2H3
• InChIKey: OCJVKIMMVKLQIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-benzyl-5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxyethyl)pyrazole-4-carboxamide
• 别名: N-benzyl-5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8752666
• LogD (pH = 7.4): 4.875273
• Log P: 4.875273
• 摩尔折射率: 135.1324 cm^3
• 极化性: 51.376305 Å^3
• 极化表面积: 84.14 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: 4.27
• LOG S: -6.65
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 8