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

• ChemBase编号: 626547
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCC2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CCCC1)CN1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-2-25-18(15-23-11-5-6-12-23)21-22-19(25)16-9-13-24(14-10-16)20(26)17-7-3-4-8-17/h16-17H,2-15H2,1H3
• InChIKey: UATIDJASSAKRJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14823116
• LogD (pH = 7.4): 1.2430309
• Log P: 1.4006873
• 摩尔折射率: 105.3244 cm^3
• 极化性: 39.877792 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5