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

• ChemBase编号: 401251
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: n1(c(c(C(=O)NC2CCN(Cc3ccccc3)CC2)cn1)C1CC1)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H30N6O2/c1-19-7-10-25(36-19)24-11-14-29-28(32-24)34-26(21-8-9-21)23(17-30-34)27(35)31-22-12-15-33(16-13-22)18-20-5-3-2-4-6-20/h2-7,10-11,14,17,21-22H,8-9,12-13,15-16,18H2,1H3,(H,31,35)
• InChIKey: CZDBPDKWEGAGJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.597386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63248366
• LogD (pH = 7.4): 2.3723264
• Log P: 3.55615
• 摩尔折射率: 139.7167 cm^3
• 极化性: 53.543465 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.86
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7