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

• ChemBase编号: 556392
• 分子式: C20H30N8
• 平均质量: 382.5058
• 单一同位素质量: 382.259343
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2n[nH]c(c2)C(C)(C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H30N8/c1-20(2,3)17-10-16(22-23-17)12-27-8-5-6-15(11-27)19-25-24-18(26(19)4)13-28-9-7-21-14-28/h7,9-10,14-15H,5-6,8,11-13H2,1-4H3,(H,22,23)
• InChIKey: FRKNTZMJVOOPLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0464694
• LogD (pH = 7.4): 1.0054168
• Log P: 1.3616302
• 摩尔折射率: 112.251 cm^3
• 极化性: 41.652336 Å^3
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.06
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6