N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 729173
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCCN2CC(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c28-21(19-8-6-17(7-9-19)14-27-16-23-24-25-27)22-11-13-26-12-10-20(15-26)18-4-2-1-3-5-18/h1-9,16,20H,10-15H2,(H,22,28)
• InChIKey: UFOMQFFVYYOMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7379769
• LogD (pH = 7.4): 1.0242232
• Log P: 2.07472
• 摩尔折射率: 122.249 cm^3
• 极化性: 40.93997 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.36
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7