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

• ChemBase编号: 791078
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(ncs2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1scnc1C)Cn1cccn1
• InChI: InChI=1S/C18H25N7S/c1-3-25-17(12-24-8-4-7-20-24)21-22-18(25)15-5-9-23(10-6-15)11-16-14(2)19-13-26-16/h4,7-8,13,15H,3,5-6,9-12H2,1-2H3
• InChIKey: HWVLUPZLJBHSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7742466
• LogD (pH = 7.4): -0.0029149714
• Log P: 0.9570738
• 摩尔折射率: 116.0809 cm^3
• 极化性: 38.94521 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: 0.97
• LOG S: -1.73
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6