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

• ChemBase编号: 382680
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1[nH]cc(n1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H24N8/c1-2-16(1)26-17(11-25-8-5-19-13-25)22-23-18(26)14-3-6-24(7-4-14)10-15-9-20-12-21-15/h5,8-9,12-14,16H,1-4,6-7,10-11H2,(H,20,21)
• InChIKey: GDIRCLDMZMRZCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4860609
• LogD (pH = 7.4): -0.5797196
• Log P: -0.21642411
• 摩尔折射率: 100.3402 cm^3
• 极化性: 37.337013 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: -1.02
• LOG S: -1.2
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6