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

• ChemBase编号: 659220
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1(c(nnc1C1CCN(CC2CC2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)CC1CC1
• InChI: InChI=1S/C18H28N6/c1-3-24-17(13-23-11-8-19-14(23)2)20-21-18(24)16-6-9-22(10-7-16)12-15-4-5-15/h8,11,15-16H,3-7,9-10,12-13H2,1-2H3
• InChIKey: XJZFUFNBYAJRKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4132788
• LogD (pH = 7.4): -1.1576408
• Log P: 0.8909863
• 摩尔折射率: 97.2151 cm^3
• 极化性: 36.363663 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.83
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6