N,N-dimethyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazine-1-carboxamide

• ChemBase编号: 848598
• 分子式: C13H22N6O2
• 平均质量: 294.35278
• 单一同位素质量: 294.18042397
• SMILES: C(=O)(N1CCN(C(=O)CCc2n(cnn2)C)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N(C)C)CCc1nncn1C
• InChI: InChI=1S/C13H22N6O2/c1-16(2)13(21)19-8-6-18(7-9-19)12(20)5-4-11-15-14-10-17(11)3/h10H,4-9H2,1-3H3
• InChIKey: MFODWELTEOAKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1060162
• LogD (pH = 7.4): -2.1058445
• Log P: -2.1058424
• 摩尔折射率: 79.8667 cm^3
• 极化性: 29.349606 Å^3
• 极化表面积: 74.57 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: 4
• 质子供体: 0
• Log P: -1.03
• LOG S: -1.78
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3