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

• ChemBase编号: 718903
• 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)NC2CCN(Cc3ccccc3)CC2)cn1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H30N6OS/c1-19-16-29-28(32-25(19)24-8-5-15-36-24)34-26(21-9-10-21)23(17-30-34)27(35)31-22-11-13-33(14-12-22)18-20-6-3-2-4-7-20/h2-8,15-17,21-22H,9-14,18H2,1H3,(H,31,35)
• InChIKey: XXGDYLHSJZWPQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.597387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6632451
• LogD (pH = 7.4): 3.4030879
• Log P: 4.586911
• 摩尔折射率: 144.1072 cm^3
• 极化性: 55.331352 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.91
• LOG S: -7.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7