N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 512885
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H22N6O/c1-12-10-13(2)23(21-12)9-5-7-18-17(24)15-11-14(19-20-15)16-6-4-8-22(16)3/h4,6,8,10-11H,5,7,9H2,1-3H3,(H,18,24)(H,19,20)
• InChIKey: QMNULSFDYVGDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1457298
• LogD (pH = 7.4): 1.1443807
• Log P: 1.1488564
• 摩尔折射率: 105.4942 cm^3
• 极化性: 35.837025 Å^3
• 极化表面积: 80.53 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: 0.87
• LOG S: -2.32
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 6