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

• ChemBase编号: 534784
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2cn(nc2)CC)CCC1)C
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N8/c1-4-27-12-16(10-21-27)11-25-8-5-6-17(13-25)19-23-22-18(24(19)3)14-26-9-7-20-15(26)2/h7,9-10,12,17H,4-6,8,11,13-14H2,1-3H3
• InChIKey: IHFVPSBKNZLIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-{4-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2601314
• LogD (pH = 7.4): -0.7047868
• Log P: 0.41864967
• 摩尔折射率: 118.6351 cm^3
• 极化性: 39.73539 Å^3
• 极化表面积: 69.59 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: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.22
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6