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

• ChemBase编号: 777441
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2nc[nH]c2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1c[nH]cn1)CN1CCCC1
• InChI: InChI=1S/C17H27N7/c1-22-16(12-23-6-2-3-7-23)20-21-17(22)14-5-4-8-24(10-14)11-15-9-18-13-19-15/h9,13-14H,2-8,10-12H2,1H3,(H,18,19)
• InChIKey: WEVGLPSZQDPTBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5034692
• LogD (pH = 7.4): -0.58805346
• Log P: -0.008566116
• 摩尔折射率: 96.5946 cm^3
• 极化性: 36.204052 Å^3
• 极化表面积: 65.87 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.96
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5