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

• ChemBase编号: 358650
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C17H20N6O/c1-22-7-3-4-16(22)14-9-15(21-20-14)17(24)23(2)10-12-8-13(19-18-12)11-5-6-11/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: XRSXAVWFERRQKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.345479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4853277
• LogD (pH = 7.4): 1.4807426
• Log P: 1.48552
• 摩尔折射率: 92.9128 cm^3
• 极化性: 35.18592 Å^3
• 极化表面积: 82.6 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: 0.31
• LOG S: -3.14
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5