4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 731020
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ccncc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccncc1)Cn1cccn1
• InChI: InChI=1S/C19H23N7O/c1-2-26-17(14-25-11-3-8-21-25)22-23-18(26)15-6-12-24(13-7-15)19(27)16-4-9-20-10-5-16/h3-5,8-11,15H,2,6-7,12-14H2,1H3
• InChIKey: ANNQSXBNNWKLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 4-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 4-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1702414
• LogD (pH = 7.4): 0.17335483
• Log P: 0.17339468
• 摩尔折射率: 114.6691 cm^3
• 极化性: 38.061066 Å^3
• 极化表面积: 81.73 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: -0.29
• LOG S: -2.93
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5