1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 634733
• 分子式: C19H29N9
• 平均质量: 383.49386
• 单一同位素质量: 383.25459197
• SMILES: c1(n(c(nn1)C1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)Cn1cncn1
• InChI: InChI=1S/C19H29N9/c1-19(2,3)16-9-15(22-23-16)10-27-7-5-14(6-8-27)18-25-24-17(26(18)4)11-28-13-20-12-21-28/h9,12-14H,5-8,10-11H2,1-4H3,(H,22,23)
• InChIKey: NYYZJDRYLXRUCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.43

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.915063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81256676
• LogD (pH = 7.4): 0.6480474
• Log P: 0.84185714
• 摩尔折射率: 122.631 cm^3
• 极化性: 40.77836 Å^3
• 极化表面积: 93.34 Å^2