4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide

• ChemBase编号: 697635
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N[C@H]2[C@@H](C2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-13-21-22-23-24(13)12-14-7-9-16(10-8-14)19(25)20-18-11-17(18)15-5-3-2-4-6-15/h2-10,17-18H,11-12H2,1H3,(H,20,25)/t17-,18+/m0/s1
• InChIKey: ZOHFJYVINVEOAR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
• IUPAC传统名: 4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
• 别名: 4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-[(1R*,2S*)-2-phenylcyclopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.112163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2389066
• LogD (pH = 7.4): 2.2389073
• Log P: 2.2389073
• 摩尔折射率: 108.3408 cm^3
• 极化性: 35.728428 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.84
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5