1-(4-methoxyphenyl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}cyclopentane-1-carboxamide

• ChemBase编号: 463499
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(nnn(c1)CCNC(=O)C1(c2ccc(cc2)OC)CCCC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCCn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N5O3/c1-30-18-8-6-17(7-9-18)22(10-2-3-11-22)21(29)23-12-15-27-16-19(24-25-27)20(28)26-13-4-5-14-26/h6-9,16H,2-5,10-15H2,1H3,(H,23,29)
• InChIKey: LANYDBGNAZFNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-{2-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.127467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3328135
• LogD (pH = 7.4): 2.3328135
• Log P: 2.3328135
• 摩尔折射率: 124.4132 cm^3
• 极化性: 43.09182 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.6
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6