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

• ChemBase编号: 371452
• 分子式: C25H26N6OS
• 平均质量: 458.57854
• 单一同位素质量: 458.18888048
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CCC2)cn1)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccs1)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C25H26N6OS/c1-18-21(15-27-31(18)25-26-12-11-22(29-25)23-10-6-14-33-23)24(32)28-20-9-5-13-30(17-20)16-19-7-3-2-4-8-19/h2-4,6-8,10-12,14-15,20H,5,9,13,16-17H2,1H3,(H,28,32)
• InChIKey: XKQCDFBLYUCJIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.719404
• LogD (pH = 7.4): 3.472417
• Log P: 4.1071234
• 摩尔折射率: 131.6518 cm^3
• 极化性: 50.61458 Å^3
• 极化表面积: 75.94 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: 4.44
• LOG S: -6.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6