4-(3-cyanopyridin-2-yl)-N-(1-cyclopentyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 371191
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(NC(=O)N2CCN(c3c(C#N)cccn3)CC2)n(ncc1)C1CCCC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C19H23N7O/c20-14-15-4-3-8-21-18(15)24-10-12-25(13-11-24)19(27)23-17-7-9-22-26(17)16-5-1-2-6-16/h3-4,7-9,16H,1-2,5-6,10-13H2,(H,23,27)
• InChIKey: OWNKHBNTGAHVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyanopyridin-2-yl)-N-(1-cyclopentyl-1H-pyrazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(3-cyanopyridin-2-yl)-N-(2-cyclopentylpyrazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(3-cyanopyridin-2-yl)-N-(1-cyclopentyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.207006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.166797
• LogD (pH = 7.4): 2.1677244
• Log P: 2.1677368
• 摩尔折射率: 114.3878 cm^3
• 极化性: 38.04324 Å^3
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.23
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 3