N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 361604
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(=O)NC(c2n(ccn2)C)C2CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C15H21N5O/c1-3-4-11-9-12(19-18-11)15(21)17-13(10-5-6-10)14-16-7-8-20(14)2/h7-10,13H,3-6H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: UALKGGFFLAJRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.786846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9370036
• LogD (pH = 7.4): 1.4270039
• Log P: 1.4436011
• 摩尔折射率: 80.8958 cm^3
• 极化性: 30.243862 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.69
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6