1-[(6-chloropyridin-3-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 469661
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(C(=O)N2CCN(Cc3cnc(Cl)cc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C18H24ClN5O/c1-3-6-24-14(2)16(12-21-24)18(25)23-9-7-22(8-10-23)13-15-4-5-17(19)20-11-15/h4-5,11-12H,3,6-10,13H2,1-2H3
• InChIKey: YXQBBXKMPLLNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-3-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-[(6-chloropyridin-3-yl)methyl]-4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazine
• 别名: 1-[(6-chloro-3-pyridinyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7094222
• LogD (pH = 7.4): 1.9519695
• Log P: 1.956132
• 摩尔折射率: 112.6274 cm^3
• 极化性: 37.82781 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.96
• LOG S: -2.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5