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

• ChemBase编号: 701612
• 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(ccn2)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)C(=O)c1nccn1C)N1CCCC1
• InChI: InChI=1S/C17H23N7O2/c1-21-11-6-18-15(21)17(26)23-9-4-13(5-10-23)24-12-14(19-20-24)16(25)22-7-2-3-8-22/h6,11-13H,2-5,7-10H2,1H3
• InChIKey: YYVWFVVCQAPEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-imidazole-2-carbonyl)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(1-methylimidazole-2-carbonyl)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-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): -0.30114925
• LogD (pH = 7.4): -0.29952466
• Log P: -0.29950392
• 摩尔折射率: 107.0807 cm^3
• 极化性: 35.334553 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: -2.25
• LOG S: -1.2
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 3