N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 852055
• 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]c2c1CCC2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H20N6O/c1-22-8-4-7-16(22)13-9-14(20-19-13)17(24)23(2)10-15-11-5-3-6-12(11)18-21-15/h4,7-9H,3,5-6,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: NHAKTFJHGDGVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.345478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.633786
• LogD (pH = 7.4): 1.6291912
• Log P: 1.6339686
• 摩尔折射率: 93.4824 cm^3
• 极化性: 35.108532 Å^3
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.89
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4