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

• ChemBase编号: 383320
• 分子式: C19H29N9
• 平均质量: 383.49386
• 单一同位素质量: 383.25459197
• SMILES: c1(n(c(nn1)C1CCN(Cc2n(ccn2)CCC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C19H29N9/c1-3-8-26-11-7-21-17(26)12-25-9-5-16(6-10-25)19-24-23-18(28(19)4-2)13-27-15-20-14-22-27/h7,11,14-16H,3-6,8-10,12-13H2,1-2H3
• InChIKey: IOYOKDJELHCXQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0928019
• LogD (pH = 7.4): 0.23311052
• Log P: 0.40565467
• 摩尔折射率: 122.1221 cm^3
• 极化性: 40.784187 Å^3
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.58
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 8