N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 510244
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H22N4O2/c1-24-8-4-7-18(24)16-11-17(23-22-16)20(25)21-12-15-9-13-5-3-6-14(13)10-19(15)26-2/h4,7-11H,3,5-6,12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: KMXKFHOBNRETIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.372472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.102804
• LogD (pH = 7.4): 3.098382
• Log P: 3.1028717
• 摩尔折射率: 101.8522 cm^3
• 极化性: 38.9774 Å^3
• 极化表面积: 71.94 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: 2.6
• LOG S: -3.98
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5