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

• ChemBase编号: 706381
• 分子式: C28H30N6OS
• 平均质量: 498.6424
• 单一同位素质量: 498.22018061
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CCC2)cn1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C28H30N6OS/c1-19-15-29-28(32-25(19)24-10-6-14-36-24)34-26(21-11-12-21)23(16-30-34)27(35)31-22-9-5-13-33(18-22)17-20-7-3-2-4-8-20/h2-4,6-8,10,14-16,21-22H,5,9,11-13,17-18H2,1H3,(H,31,35)
• InChIKey: FOPIKYIOQXRADI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.581023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6659026
• LogD (pH = 7.4): 4.4173465
• Log P: 5.0443144
• 摩尔折射率: 143.8864 cm^3
• 极化性: 55.331345 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.78
• LOG S: -7.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7