2-methyl-1-[3-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 858123
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(CC2CN(C(=O)C(C)C)CCC2)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1c1ccc(o1)c1n[nH]cc1)C(C)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)20(26)25-10-3-4-15(13-25)12-24-11-9-21-19(24)18-6-5-17(27-18)16-7-8-22-23-16/h5-9,11,14-15H,3-4,10,12-13H2,1-2H3,(H,22,23)
• InChIKey: LJTNXUHCKJOSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[3-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[3-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}methyl)piperidin-1-yl]propan-1-one
• 别名: 1-isobutyryl-3-({2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}methyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.108007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3341486
• LogD (pH = 7.4): 2.4188895
• Log P: 2.4201095
• 摩尔折射率: 113.374 cm^3
• 极化性: 40.953068 Å^3
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.21
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5