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

• ChemBase编号: 456093
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(Cc2c([nH]nc2C)C)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H32N6/c1-13(11-17-14(2)20-21-15(17)3)24-9-7-16(8-10-24)25-12-18(22-23-25)19(4,5)6/h12-13,16H,7-11H2,1-6H3,(H,20,21)
• InChIKey: GFQBGIWXOKWONB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.248976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15826972
• LogD (pH = 7.4): 1.4376062
• Log P: 3.0427675
• 摩尔折射率: 114.2784 cm^3
• 极化性: 38.844585 Å^3
• 极化表面积: 62.63 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: 1.84
• LOG S: -2.27
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5