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

• ChemBase编号: 637139
• 分子式: C15H22ClN5O
• 平均质量: 323.82108
• 单一同位素质量: 323.15128803
• SMILES: n1n(c(c(c1C)Cl)C)CCCNC(=O)c1cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H22ClN5O/c1-10(2)21-9-13(8-18-21)15(22)17-6-5-7-20-12(4)14(16)11(3)19-20/h8-10H,5-7H2,1-4H3,(H,17,22)
• InChIKey: VTMFKAUPKGDPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.417581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4727621
• LogD (pH = 7.4): 1.4733146
• Log P: 1.473322
• 摩尔折射率: 110.5077 cm^3
• 极化性: 32.817703 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: 2.45
• LOG S: -3.65
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6