2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylacetamide

• ChemBase编号: 692839
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)NC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C17H25N7O/c1-18-16(25)12-22-9-5-13(6-10-22)17-21-20-15(24(17)14-3-4-14)11-23-8-2-7-19-23/h2,7-8,13-14H,3-6,9-12H2,1H3,(H,18,25)
• InChIKey: YMSNVLTYYRTNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylacetamide
• 别名: 2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.139611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.340991
• LogD (pH = 7.4): -0.8804046
• Log P: -0.6865283
• 摩尔折射率: 107.1504 cm^3
• 极化性: 35.833443 Å^3
• 极化表面积: 80.87 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: 1
• Log P: -0.31
• LOG S: -2.75
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6