N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 439611
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1(c(c(cn1)C(NC(=O)CCn1nnnc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CCn1cnnn1
• InChI: InChI=1S/C20H21N7O/c1-14(23-20(28)10-11-26-13-21-24-25-26)18-12-22-27(15(18)2)19-9-5-7-16-6-3-4-8-17(16)19/h3-9,12-14H,10-11H2,1-2H3,(H,23,28)
• InChIKey: PIYKMFSVJWVODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.7

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.225696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9002528
• LogD (pH = 7.4): 1.9003447
• Log P: 1.9003459
• 摩尔折射率: 120.0305 cm^3
• 极化性: 41.742092 Å^3
• 极化表面积: 90.52 Å^2