5-(methoxymethyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 567520
• 分子式: C26H34N6O2S
• 平均质量: 494.65216
• 单一同位素质量: 494.24639536
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCCCC2)CCCCC1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C26H34N6O2S/c1-34-18-22-20(17-29-32(22)25-27-13-10-21(30-25)23-9-8-16-35-23)24(33)28-19-26(11-4-2-5-12-26)31-14-6-3-7-15-31/h8-10,13,16-17H,2-7,11-12,14-15,18-19H2,1H3,(H,28,33)
• InChIKey: GKMKAYLNRIDBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.016889
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7741307
• LogD (pH = 7.4): 2.225641
• Log P: 4.086708
• 摩尔折射率: 139.1687 cm^3
• 极化性: 53.951096 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.97
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7