1-(2-ethoxyethyl)-3-methyl-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 604841
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)NC1CN(Cc2ncccc2)CCCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)NC1CCCCN(C1)Cc1ccccn1)C
• InChI: InChI=1S/C21H31N5O2/c1-3-28-13-12-26-20(14-17(2)24-26)21(27)23-19-9-5-7-11-25(16-19)15-18-8-4-6-10-22-18/h4,6,8,10,14,19H,3,5,7,9,11-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: VDWABDMGCQESKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-3-methyl-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(2-ethoxyethyl)-5-methyl-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]pyrazole-3-carboxamide
• 别名: 1-(2-ethoxyethyl)-3-methyl-N-[1-(pyridin-2-ylmethyl)azepan-3-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.514283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16727869
• LogD (pH = 7.4): 1.2045363
• Log P: 1.3536763
• 摩尔折射率: 120.9624 cm^3
• 极化性: 42.101288 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.26
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8