1-[(1,5-dimethyl-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: 473863
• 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(Cc2c(n(nc2)C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cnn(c1C)C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N8/c1-14-17(10-21-25(14)4)12-26-8-5-6-16(11-26)19-23-22-18(24(19)3)13-27-9-7-20-15(27)2/h7,9-10,16H,5-6,8,11-13H2,1-4H3
• InChIKey: HHEUWDBVMUASCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-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-[(1,5-dimethylpyrazol-4-yl)methyl]-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(1,5-dimethyl-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): -3.6482997
• LogD (pH = 7.4): -1.1220336
• Log P: 0.26140305
• 摩尔折射率: 119.0362 cm^3
• 极化性: 39.657864 Å^3
• 极化表面积: 69.59 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.16
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5