N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 561836
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H21N5O/c25-19(16-13-21-23-18(16)15-5-2-1-3-6-15)20-10-4-12-24-17(9-11-22-24)14-7-8-14/h1-3,5-6,9,11,13-14H,4,7-8,10,12H2,(H,20,25)(H,21,23)
• InChIKey: CWLSZTNUMZUEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.951239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2973633
• LogD (pH = 7.4): 2.2964795
• Log P: 2.2976933
• 摩尔折射率: 108.6856 cm^3
• 极化性: 37.568836 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.79
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7