2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine

• ChemBase编号: 689041
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: n1(c(nnc1C1CCN(CC1)CCN)Cn1cncc1)C1CC1
• Canonical SMILES: NCCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C16H25N7/c17-5-9-21-7-3-13(4-8-21)16-20-19-15(23(16)14-1-2-14)11-22-10-6-18-12-22/h6,10,12-14H,1-5,7-9,11,17H2
• InChIKey: TUYFIPCEFGTVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanamine
• 别名: (2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1101065
• LogD (pH = 7.4): -2.7822003
• Log P: -0.7008829
• 摩尔折射率: 91.2448 cm^3
• 极化性: 34.288673 Å^3
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.16
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6