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

• ChemBase编号: 517349
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: n1(c(c(cn1)C(=O)NCc1c(cc(cc1)OC)OC)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C26H27N5O3S/c1-15-11-20(16(2)35-15)22-9-10-27-26(30-22)31-24(17-5-6-17)21(14-29-31)25(32)28-13-18-7-8-19(33-3)12-23(18)34-4/h7-12,14,17H,5-6,13H2,1-4H3,(H,28,32)
• InChIKey: IPFPHVWXJKOSPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.02635
• LogD (pH = 7.4): 5.026356
• Log P: 5.0263567
• 摩尔折射率: 136.8698 cm^3
• 极化性: 52.114723 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.33
• LOG S: -7.56
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6