N'-cyclopentyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylbutanediamide

• ChemBase编号: 471040
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C16H27N5O3/c1-20(11-14-19-17-12-21(14)9-10-24-2)16(23)8-7-15(22)18-13-5-3-4-6-13/h12-13H,3-11H2,1-2H3,(H,18,22)
• InChIKey: HJQPWKIIADKCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylbutanediamide
• IUPAC传统名: N'-cyclopentyl-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methylsuccinamide
• 别名: N'-cyclopentyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.323998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0913335
• LogD (pH = 7.4): -1.0912211
• Log P: -1.0912197
• 摩尔折射率: 91.3355 cm^3
• 极化性: 34.412636 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.74
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9