cyclopentyl 4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]amino}benzoate

• ChemBase编号: 409339
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2ccc(C(=O)OC3CCCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-13-21-18(24-23-13)17-7-4-12-25(17)20(27)22-15-10-8-14(9-11-15)19(26)28-16-5-2-3-6-16/h8-11,16-17H,2-7,12H2,1H3,(H,22,27)(H,21,23,24)
• InChIKey: HFLYALHZWWTRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]amino}benzoate
• IUPAC传统名: cyclopentyl 4-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonylamino]benzoate
• 别名: cyclopentyl 4-({[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 8.333532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4534385
• LogD (pH = 7.4): 3.4076538
• Log P: 3.4541073
• 摩尔折射率: 106.5414 cm^3
• 极化性: 39.517178 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.25
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5