N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 374609
• 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)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H22N4O2/c1-24-10-4-7-19(24)17-12-18(23-22-17)20(25)21-16-6-3-5-13-11-14(26-2)8-9-15(13)16/h4,7-12,16H,3,5-6H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: UXIGUMGXUWETOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0839107
• LogD (pH = 7.4): 3.0794544
• Log P: 3.0839791
• 摩尔折射率: 101.1528 cm^3
• 极化性: 39.056396 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.3690815

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.62
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4