4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 418937
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCCN2CC(CC2)c2ccccc2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-26-24-20(23-25-26)17-7-9-18(10-8-17)21(28)22-12-14-27-13-11-19(15-27)16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3,(H,22,28)
• InChIKey: SSDYAXLKZYGKES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.237184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3263403
• LogD (pH = 7.4): 2.116423
• Log P: 3.1154516
• 摩尔折射率: 132.738 cm^3
• 极化性: 41.616383 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6