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

• ChemBase编号: 844161
• 分子式: C19H27N7S
• 平均质量: 385.52958
• 单一同位素质量: 385.2048649
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(c(s2)C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1sc(c(n1)C)C)Cn1cccn1
• InChI: InChI=1S/C19H27N7S/c1-4-26-17(12-25-9-5-8-20-25)22-23-19(26)16-6-10-24(11-7-16)13-18-21-14(2)15(3)27-18/h5,8-9,16H,4,6-7,10-13H2,1-3H3
• InChIKey: LDVHPLSAIIAYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-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): -0.5857242
• LogD (pH = 7.4): 1.1036505
• Log P: 1.5436617
• 摩尔折射率: 120.6801 cm^3
• 极化性: 40.70381 Å^3
• 极化表面积: 64.66 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: 2.8
• LOG S: -3.39
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6