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

• ChemBase编号: 472472
• 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)c2[nH]nc(c2)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N7O2/c1-12-10-14(19-18-12)16(25)23-8-4-13(5-9-23)24-11-15(20-21-24)17(26)22-6-2-3-7-22/h10-11,13H,2-9H2,1H3,(H,18,19)
• InChIKey: QSAIPFOXOPWPNO-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 9.847669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42688334
• LogD (pH = 7.4): -0.42821023
• Log P: -0.42669955
• 摩尔折射率: 107.9084 cm^3
• 极化性: 35.326096 Å^3
• 极化表面积: 100.01 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: 1
• Log P: -2.66
• LOG S: -0.84
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3