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

• ChemBase编号: 527239
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c([nH]cc2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc[nH]c1C)Cn1cccn1
• InChI: InChI=1S/C19H25N7O/c1-3-26-17(13-25-10-4-8-21-25)22-23-18(26)15-6-11-24(12-7-15)19(27)16-5-9-20-14(16)2/h4-5,8-10,15,20H,3,6-7,11-13H2,1-2H3
• InChIKey: COEWLZJUNUYTAV-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-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.022327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67023104
• LogD (pH = 7.4): 0.670509
• Log P: 0.67051256
• 摩尔折射率: 116.7345 cm^3
• 极化性: 38.436028 Å^3
• 极化表面积: 84.63 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: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.16
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5