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

• ChemBase编号: 857440
• 分子式: C19H27N9
• 平均质量: 381.47798
• 单一同位素质量: 381.23894191
• SMILES: n1(c(nnc1C1CCN(Cc2ncnn2CC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H27N9/c1-2-27-17(21-13-22-27)11-25-8-5-15(6-9-25)19-24-23-18(28(19)16-3-4-16)12-26-10-7-20-14-26/h7,10,13-16H,2-6,8-9,11-12H2,1H3
• InChIKey: NEBSVMIHAOYBHJ-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-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.723619
• LogD (pH = 7.4): -0.14185363
• Log P: -0.008111157
• 摩尔折射率: 120.0607 cm^3
• 极化性: 40.063652 Å^3
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.09
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 7