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

• ChemBase编号: 646071
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCC2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CCC1)CN1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-2-24-17(14-22-10-3-4-11-22)20-21-18(24)15-8-12-23(13-9-15)19(25)16-6-5-7-16/h15-16H,2-14H2,1H3
• InChIKey: LWCMVANUYZHMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-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): -0.5927995
• LogD (pH = 7.4): 0.7984622
• Log P: 0.95611864
• 摩尔折射率: 100.7234 cm^3
• 极化性: 38.03798 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: 1.79
• LOG S: -3.25
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5