1-(1H-imidazol-2-ylmethyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 408912
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ncc[nH]1)CN1CCCC1
• InChI: InChI=1S/C17H27N7/c1-22-16(13-23-8-2-3-9-23)20-21-17(22)14-4-10-24(11-5-14)12-15-18-6-7-19-15/h6-7,14H,2-5,8-13H2,1H3,(H,18,19)
• InChIKey: GMAJXLABIWHNEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0509658
• LogD (pH = 7.4): -0.4693828
• Log P: -0.17277901
• 摩尔折射率: 96.5978 cm^3
• 极化性: 36.20514 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.0
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5