N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(piperidine-1-carbonyl)-N-(propan-2-yl)pyrazine-2-carboxamide

• ChemBase编号: 319831
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1nccnc1C(=O)N1CCCCC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H26N6O2/c1-14(2)25(13-15-11-22-23(3)12-15)19(27)17-16(20-7-8-21-17)18(26)24-9-5-4-6-10-24/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3
• InChIKey: SGJTXBFMYYZWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(piperidine-1-carbonyl)-N-(propan-2-yl)pyrazine-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6815884
• LogD (pH = 7.4): 0.68166775
• Log P: 0.68166876
• 摩尔折射率: 113.5692 cm^3
• 极化性: 38.26748 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.92
• LOG S: -2.42
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5