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

• ChemBase编号: 550120
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C15H23N5O/c1-11(2)13-8-14(19(4)18-13)15(21)16-6-5-7-20-10-12(3)9-17-20/h8-11H,5-7H2,1-4H3,(H,16,21)
• InChIKey: AKGMGBBNNOAXCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5730767
• LogD (pH = 7.4): 1.5732751
• Log P: 1.5732777
• 摩尔折射率: 105.5059 cm^3
• 极化性: 30.884823 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.06
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6