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

• ChemBase编号: 504741
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H21N5O2/c1-23(19(25)18-16-7-4-8-17(16)21-22-18)11-13-10-20-24(12-13)14-5-3-6-15(9-14)26-2/h3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,21,22)
• InChIKey: PZILCTTZLHMPDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.941595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3856368
• LogD (pH = 7.4): 2.3856716
• Log P: 2.385672
• 摩尔折射率: 100.5954 cm^3
• 极化性: 37.491077 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.39
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5