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

• ChemBase编号: 415913
• 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)NC2CN(Cc3ccccc3)CCC2)cn1)C1CC1)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C28H30N6O2/c1-19-9-12-25(36-19)24-13-14-29-28(32-24)34-26(21-10-11-21)23(16-30-34)27(35)31-22-8-5-15-33(18-22)17-20-6-3-2-4-7-20/h2-4,6-7,9,12-14,16,21-22H,5,8,10-11,15,17-18H2,1H3,(H,31,35)
• InChIKey: QVJADQQYDOUJKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.581023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6351414
• LogD (pH = 7.4): 3.386585
• Log P: 4.0135527
• 摩尔折射率: 139.4959 cm^3
• 极化性: 53.54346 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.88
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7