1-(2-methyl-1H-imidazole-4-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 656719
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nc([nH]c1)C)C(=O)N1CCC(n2nnc(c2)CN2CCCC2)CC1
• Canonical SMILES: O=C(c1nc([nH]c1)C)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C17H25N7O/c1-13-18-10-16(19-13)17(25)23-8-4-15(5-9-23)24-12-14(20-21-24)11-22-6-2-3-7-22/h10,12,15H,2-9,11H2,1H3,(H,18,19)
• InChIKey: UUUHHOLPGMSZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1H-imidazole-4-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(2-methyl-1H-imidazole-4-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(2-methyl-1H-imidazol-4-yl)carbonyl]-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• Acid pKa: 11.425297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8520787
• LogD (pH = 7.4): -0.29537997
• Log P: -0.052783906
• 摩尔折射率: 106.2962 cm^3
• 极化性: 35.787876 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.11
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4