N-ethyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

• ChemBase编号: 328655
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)NCC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C17H27N7O/c1-4-18-17(25)22-9-6-14(7-10-22)16-21-20-15(24(16)5-2)12-23-11-8-19-13(23)3/h8,11,14H,4-7,9-10,12H2,1-3H3,(H,18,25)
• InChIKey: SSPCBCGJDBTJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• 别名: N-ethyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.088738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4208404
• LogD (pH = 7.4): -0.63806057
• Log P: -0.41575813
• 摩尔折射率: 97.8663 cm^3
• 极化性: 36.17926 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.21
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5