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

• ChemBase编号: 495045
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)C2CCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)C1CCC1
• InChI: InChI=1S/C18H29N5O/c1-21-16(13-22-9-2-3-10-22)19-20-17(21)15-8-5-11-23(12-15)18(24)14-6-4-7-14/h14-15H,2-13H2,1H3
• InChIKey: QILLBKJOLIBFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-3-[4-methyl-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): -0.773983
• LogD (pH = 7.4): 0.603706
• Log P: 0.75521815
• 摩尔折射率: 95.8208 cm^3
• 极化性: 36.198925 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.74
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4