4-chloro-1-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 326940
• 分子式: C12H16ClN5O
• 平均质量: 281.74134
• 单一同位素质量: 281.10433784
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)n(ncc1Cl)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C12H16ClN5O/c1-7(4-9-5-8(2)16-17-9)15-12(19)11-10(13)6-14-18(11)3/h5-7H,4H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: MTXMHVMBJLRZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.425478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.554704
• LogD (pH = 7.4): 0.5560141
• Log P: 0.5560312
• 摩尔折射率: 85.672 cm^3
• 极化性: 27.419813 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.61
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4