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

• ChemBase编号: 708204
• 分子式: C16H24ClN5O
• 平均质量: 337.84766
• 单一同位素质量: 337.16693809
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1n(ncc1Cl)CC)C(C)C
• Canonical SMILES: CCn1ncc(c1C(=O)N(C(C)C)Cc1c(C)nn(c1C)C)Cl
• InChI: InChI=1S/C16H24ClN5O/c1-7-22-15(14(17)8-18-22)16(23)21(10(2)3)9-13-11(4)19-20(6)12(13)5/h8,10H,7,9H2,1-6H3
• InChIKey: ABEYSICCMSVSSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8345268
• LogD (pH = 7.4): 1.8365736
• Log P: 1.8365997
• 摩尔折射率: 115.6887 cm^3
• 极化性: 34.585644 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.44
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5