6-chloro-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 763627
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nc(Cl)ccc1)C(C)C
• Canonical SMILES: Clc1cccc(n1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H21ClN4O/c1-10(2)21(9-13-11(3)19-20(5)12(13)4)16(22)14-7-6-8-15(17)18-14/h6-8,10H,9H2,1-5H3
• InChIKey: LJOLVLVLNXYQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]pyridine-2-carboxamide
• 别名: 6-chloro-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5182147
• LogD (pH = 7.4): 2.5202596
• Log P: 2.5202856
• 摩尔折射率: 100.6916 cm^3
• 极化性: 33.271255 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.83
• LOG S: -3.11
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4