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

• ChemBase编号: 778721
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c1(n(c(nn1)C1CCN(Cc2n(ccn2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cn1ccnc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H25N9/c1-24-9-6-20-16(24)10-25-7-4-14(5-8-25)18-23-22-17(27(18)15-2-3-15)11-26-13-19-12-21-26/h6,9,12-15H,2-5,7-8,10-11H2,1H3
• InChIKey: LXUNBFVIUKTJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-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): -1.857349
• LogD (pH = 7.4): -0.5375885
• Log P: -0.36491913
• 摩尔折射率: 115.3121 cm^3
• 极化性: 38.22768 Å^3
• 极化表面积: 82.48 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: 6
• 质子供体: 0
• Log P: -0.93
• LOG S: -1.39
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 6