N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 723485
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCC1)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C15H25N7O2/c1-12-16-14(18-19(12)2)17-15(24)22-9-7-20(8-10-22)11-13(23)21-5-3-4-6-21/h3-11H2,1-2H3,(H,17,18,24)
• InChIKey: VPRJVYVJLYIKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.647609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1670688
• LogD (pH = 7.4): -0.7691499
• Log P: -0.76073617
• 摩尔折射率: 103.1466 cm^3
• 极化性: 33.734627 Å^3
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.17
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3