N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 486305
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: COCC(N(C(=O)c1[nH]nc(c1)c1cccn1C)C)c1ccccn1
• InChI: InChI=1S/C18H21N5O2/c1-22-10-6-8-16(22)14-11-15(21-20-14)18(24)23(2)17(12-25-3)13-7-4-5-9-19-13/h4-11,17H,12H2,1-3H3,(H,20,21)
• InChIKey: RBOWLPURNHGZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4928966
• LogD (pH = 7.4): 1.5003139
• Log P: 1.5053138
• 摩尔折射率: 95.5142 cm^3
• 极化性: 37.137012 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -1.5
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6