N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 515438
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C21H30N6O2/c1-29-18-8-6-17(7-9-18)21(10-2-3-11-21)16-22-20(28)15-27-19(23-24-25-27)14-26-12-4-5-13-26/h6-9H,2-5,10-16H2,1H3,(H,22,28)
• InChIKey: CGRNMESJVFSMOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79555655
• LogD (pH = 7.4): 1.6555285
• Log P: 1.6916373
• 摩尔折射率: 123.8491 cm^3
• 极化性: 42.730076 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.77
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7