4-(3-cyanopyrazin-2-yl)-N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine-1-carboxamide

• ChemBase编号: 531516
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C16H21N9O/c1-11(2)25-12(3)20-15(22-25)21-16(26)24-8-6-23(7-9-24)14-13(10-17)18-4-5-19-14/h4-5,11H,6-9H2,1-3H3,(H,21,22,26)
• InChIKey: YCHXCMWGZAMDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyanopyrazin-2-yl)-N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine-1-carboxamide
• IUPAC传统名: 4-(3-cyanopyrazin-2-yl)-N-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(3-cyanopyrazin-2-yl)-N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• 摩尔折射率: 108.9206 cm^3
• 极化性: 35.151794 Å^3
• 极化表面积: 115.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.646273
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.78063524
• LogD (pH = 7.4): 0.78061247
• Log P: 0.7806359

Provided by Chembridge

• 极化表面积: 115.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.13