4-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase编号: 336093
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C19H29N7O/c1-2-15-11-21-23-18(15)16-5-8-25(9-6-16)19(27)17-13-26(24-22-17)12-14-4-3-7-20-10-14/h11,13-14,16,20H,2-10,12H2,1H3,(H,21,23)
• InChIKey: UVPREUHCGVJNMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.28022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0057752
• LogD (pH = 7.4): -1.5348337
• Log P: 1.2253991
• 摩尔折射率: 116.7635 cm^3
• 极化性: 39.377647 Å^3
• 极化表面积: 91.73 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: 2
• Log P: -0.1
• LOG S: -3.13
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5