1-(1-methyl-1H-pyrazole-5-carbonyl)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 563480
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2n(ncc2)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)C(=O)c1ccnn1C)N1CCCC1
• InChI: InChI=1S/C17H23N7O2/c1-21-15(4-7-18-21)17(26)23-10-5-13(6-11-23)24-12-14(19-20-24)16(25)22-8-2-3-9-22/h4,7,12-13H,2-3,5-6,8-11H2,1H3
• InChIKey: ZCQGKKMVKBOLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-5-carbonyl)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(2-methylpyrazole-3-carbonyl)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-[4-(pyrrolidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4344087
• LogD (pH = 7.4): -0.43439385
• Log P: -0.43439367
• 摩尔折射率: 118.5329 cm^3
• 极化性: 35.325592 Å^3
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -3.27
• LOG S: -0.32
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 3