4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 540602
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2c(nc[nH]2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1[nH]cnc1C)CN1CCCC1
• InChI: InChI=1S/C19H31N7/c1-3-26-18(13-24-8-4-5-9-24)22-23-19(26)16-6-10-25(11-7-16)12-17-15(2)20-14-21-17/h14,16H,3-13H2,1-2H3,(H,20,21)
• InChIKey: PZGKUTXIAGDMAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9045882
• LogD (pH = 7.4): -0.64002776
• Log P: 0.16223378
• 摩尔折射率: 106.4884 cm^3
• 极化性: 39.80958 Å^3
• 极化表面积: 65.87 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: 0.96
• LOG S: -1.62
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6