N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase编号: 846592
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1cnnc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc2c1cccc2)CCn1cnnc1
• InChI: InChI=1S/C20H21N5O2/c26-19(8-9-24-13-21-22-14-24)23-17-10-20(27)25(12-17)11-16-6-3-5-15-4-1-2-7-18(15)16/h1-7,13-14,17H,8-12H2,(H,23,26)
• InChIKey: NQCJBDWLLXLOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.38144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20705171
• LogD (pH = 7.4): 0.20732379
• Log P: 0.20732726
• 摩尔折射率: 102.7922 cm^3
• 极化性: 39.773205 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.45
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6