1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 413489
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1([nH]nc(c1)CN1CCN(Cc2ncccc2C)CC1)C(C)(C)C
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H29N5/c1-15-6-5-7-20-17(15)14-24-10-8-23(9-11-24)13-16-12-18(22-21-16)19(2,3)4/h5-7,12H,8-11,13-14H2,1-4H3,(H,21,22)
• InChIKey: KRKIAEHXBUCVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3514824
• LogD (pH = 7.4): 2.6085966
• Log P: 2.7141695
• 摩尔折射率: 99.3341 cm^3
• 极化性: 38.265034 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.21
• LOG S: -0.31
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5