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

• ChemBase编号: 845664
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)c1ncc(cc1)Cl)C)C
• Canonical SMILES: Clc1ccc(nc1)C(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H19ClN4O/c1-10-13(11(2)19-18-10)5-4-8-20(3)15(21)14-7-6-12(16)9-17-14/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
• InChIKey: UCQRJPVDOWZGRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1328342
• LogD (pH = 7.4): 2.1362357
• Log P: 2.1362793
• 摩尔折射率: 84.6029 cm^3
• 极化性: 31.471275 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.21
• LOG S: -3.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5