N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 401027
• 分子式: C21H28N8O
• 平均质量: 408.50002
• 单一同位素质量: 408.23860756
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C21H28N8O/c1-17-22-10-14-28(17)13-9-19(18-7-3-2-4-8-18)23-21(30)16-29-20(24-25-26-29)15-27-11-5-6-12-27/h2-4,7-8,10,14,19H,5-6,9,11-13,15-16H2,1H3,(H,23,30)
• InChIKey: FVDROGNXXQHQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.62108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3669592
• LogD (pH = 7.4): 0.2609597
• Log P: 0.54198074
• 摩尔折射率: 127.2782 cm^3
• 极化性: 43.587543 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.67
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 9