N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 398005
• 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)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C17H22N6O/c1-21-8-5-7-16(21)14-10-15(20-19-14)17(24)22(2)9-4-6-13-11-18-23(3)12-13/h5,7-8,10-12H,4,6,9H2,1-3H3,(H,19,20)
• InChIKey: KOGNGRWCVNNCRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.352131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6374491
• LogD (pH = 7.4): 1.6329184
• Log P: 1.6376234
• 摩尔折射率: 105.6639 cm^3
• 极化性: 35.914112 Å^3
• 极化表面积: 71.74 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: 1
• Log P: -0.04
• LOG S: -2.86
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6