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

• ChemBase编号: 831454
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C19H21N5O/c1-12-10-21-24(13(2)14-8-9-14)18(12)22-19(25)16-11-20-23-17(16)15-6-4-3-5-7-15/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,20,23)(H,22,25)
• InChIKey: XATPLNFVNVJIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.883783
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6298537
• LogD (pH = 7.4): 3.6161928
• Log P: 3.630115
• 摩尔折射率: 109.6018 cm^3
• 极化性: 37.677547 Å^3
• 极化表面积: 75.6 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: 2.41
• LOG S: -3.71
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5