5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 721338
• 分子式: C23H24N6O2S
• 平均质量: 448.54066
• 单一同位素质量: 448.16814504
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C23H24N6O2S/c1-16-13-26-23(28-21(16)20-6-4-12-32-20)29-19(15-31-2)18(14-27-29)22(30)25-9-3-5-17-7-10-24-11-8-17/h4,6-8,10-14H,3,5,9,15H2,1-2H3,(H,25,30)
• InChIKey: ZYYGAPGZNUBRQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.131408
• LogD (pH = 7.4): 3.2463655
• Log P: 3.2481098
• 摩尔折射率: 124.9567 cm^3
• 极化性: 47.767033 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.18
• LOG S: -6.28
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 8