3-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 365773
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H21N5O/c1-9-12(10(2)17-16-9)6-7-20(3)15(21)14-8-13(18-19-14)11-4-5-11/h8,11H,4-7H2,1-3H3,(H,16,17)(H,18,19)
• InChIKey: IISGFUZDTYWNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.691143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0513293
• LogD (pH = 7.4): 1.052634
• Log P: 1.0548396
• 摩尔折射率: 83.2816 cm^3
• 极化性: 30.161606 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 0.6
• LOG S: -1.81
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5