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

• ChemBase编号: 747322
• 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(CC(c1ccccc1)O)C
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CC(c1ccccc1)O)C)C
• InChI: InChI=1S/C26H27N5O2S/c1-16-13-20(17(2)34-16)22-11-12-27-26(29-22)31-24(19-9-10-19)21(14-28-31)25(33)30(3)15-23(32)18-7-5-4-6-8-18/h4-8,11-14,19,23,32H,9-10,15H2,1-3H3
• InChIKey: LNLWLFXLZQUIND-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-(2-hydroxy-2-phenylethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-hydroxy-2-phenylethyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.935034
• LogD (pH = 7.4): 4.9350405
• Log P: 4.9350405
• 摩尔折射率: 134.8026 cm^3
• 极化性: 51.37403 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.9
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7