2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 624264
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1c(n[nH]c1CNC(=O)CC1N(C2CCCC2)CCNC1=O)c1ccncc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H25N7O2/c27-17(11-15-19(28)21-9-10-26(15)14-3-1-2-4-14)22-12-16-23-18(25-24-16)13-5-7-20-8-6-13/h5-8,14-15H,1-4,9-12H2,(H,21,28)(H,22,27)(H,23,24,25)
• InChIKey: LJWGFYASRULIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.95652
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7446193
• LogD (pH = 7.4): -0.24706294
• Log P: -0.272836
• 摩尔折射率: 114.5393 cm^3
• 极化性: 40.238346 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.92
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6