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

• ChemBase编号: 474410
• 分子式: C15H25N7
• 平均质量: 303.4059
• 单一同位素质量: 303.21714384
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCN)CC)Cn1nccc1
• Canonical SMILES: NCCN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C15H25N7/c1-2-22-14(12-21-8-3-7-17-21)18-19-15(22)13-4-9-20(10-5-13)11-6-16/h3,7-8,13H,2,4-6,9-12,16H2,1H3
• InChIKey: FLVYYWSVNXWOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanamine
• 别名: (2-{4-[4-ethyl-5-(1H-pyrazol-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): -4.369093
• LogD (pH = 7.4): -2.5069516
• Log P: -0.48698547
• 摩尔折射率: 99.8341 cm^3
• 极化性: 33.16835 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: 0.18
• LOG S: -1.87
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6