2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 858054
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1)C
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)C(=O)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C20H31N5O/c1-13(2)17-12-18(23-22-17)16-6-9-24(10-7-16)20(26)15(5)25-11-8-21-19(25)14(3)4/h8,11-16H,6-7,9-10H2,1-5H3,(H,22,23)
• InChIKey: ZKKPPANFANPSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(3-isopropyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9730289
• LogD (pH = 7.4): 2.7918882
• Log P: 2.9245086
• 摩尔折射率: 103.9661 cm^3
• 极化性: 39.644615 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5