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

• ChemBase编号: 675754
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2nonc2C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1nonc1C)CN1CCCC1
• InChI: InChI=1S/C17H25N7O2/c1-12-15(21-26-20-12)17(25)24-9-5-6-13(10-24)16-19-18-14(22(16)2)11-23-7-3-4-8-23/h13H,3-11H2,1-2H3
• InChIKey: PZYISRHTXWWZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0381072
• LogD (pH = 7.4): -0.6604186
• Log P: -0.50890654
• 摩尔折射率: 99.0812 cm^3
• 极化性: 35.912846 Å^3
• 极化表面积: 93.18 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: 7
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.43
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 4