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

• ChemBase编号: 678639
• 分子式: C17H26ClN5O
• 平均质量: 351.87424
• 单一同位素质量: 351.18258816
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCCn1nc(c(c1C)Cl)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCn1nc(c(c1C)Cl)C)C(C)C
• InChI: InChI=1S/C17H26ClN5O/c1-6-22-15(10-14(21-22)11(2)3)17(24)19-8-7-9-23-13(5)16(18)12(4)20-23/h10-11H,6-9H2,1-5H3,(H,19,24)
• InChIKey: STHXSSPHNFGVSS-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-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3510208
• LogD (pH = 7.4): 2.3516326
• Log P: 2.3516405
• 摩尔折射率: 119.7593 cm^3
• 极化性: 36.4071 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.17
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7