1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 683196
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N7O/c1-16(2)20-23-6-7-28(20)15-18-12-19(25-24-18)21(29)27-10-8-26(9-11-27)14-17-4-3-5-22-13-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,24,25)
• InChIKey: DKGLJLAQPBSCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.51465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23804396
• LogD (pH = 7.4): 1.2611864
• Log P: 1.43146
• 摩尔折射率: 112.7347 cm^3
• 极化性: 42.297478 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.09
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5