1-[(6-chloropyridin-3-yl)methyl]-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 675839
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H24ClN5O/c1-13(2)15-10-16(22(3)21-15)18(25)24-8-6-23(7-9-24)12-14-4-5-17(19)20-11-14/h4-5,10-11,13H,6-9,12H2,1-3H3
• InChIKey: JNPWEBFJKYEMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-3-yl)methyl]-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-[(6-chloropyridin-3-yl)methyl]-4-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperazine
• 别名: 1-[(6-chloro-3-pyridinyl)methyl]-4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9244508
• LogD (pH = 7.4): 2.1679502
• Log P: 2.172134
• 摩尔折射率: 111.8755 cm^3
• 极化性: 37.827133 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4