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

• ChemBase编号: 544620
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2c(n(nc2)CC)C)CC1)Cn1cncc1)C
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H28N8/c1-4-27-15(2)17(11-21-27)12-25-8-5-16(6-9-25)19-23-22-18(24(19)3)13-26-10-7-20-14-26/h7,10-11,14,16H,4-6,8-9,12-13H2,1-3H3
• InChIKey: XITNXIMDKZOTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)-4-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): -2.857218
• LogD (pH = 7.4): -0.6195829
• Log P: 0.33923882
• 摩尔折射率: 119.4981 cm^3
• 极化性: 39.734413 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: 0.32
• LOG S: -2.46
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6