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

• ChemBase编号: 665820
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: n1(c(c(C(=O)NC2CCCCC2)cn1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H27N5O2S/c1-14-11-17(15(2)30-14)19-9-10-23-22(26-19)27-20(13-29-3)18(12-24-27)21(28)25-16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3,(H,25,28)
• InChIKey: OIVSTSXGNUBTBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.150749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5889425
• LogD (pH = 7.4): 4.5889435
• Log P: 4.588944
• 摩尔折射率: 119.4465 cm^3
• 极化性: 45.620808 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.34
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5