1-(2-aminoethyl)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 596197
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C17H22N6O2/c18-7-9-23-12-15(20-21-23)17(25)19-10-13-4-1-2-5-14(13)11-22-8-3-6-16(22)24/h1-2,4-5,12H,3,6-11,18H2,(H,19,25)
• InChIKey: RIBCEMHRYFDDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.691263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1967778
• LogD (pH = 7.4): -2.3686416
• Log P: -0.1968199
• 摩尔折射率: 105.1931 cm^3
• 极化性: 35.381157 Å^3
• 极化表面积: 106.14 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: 5
• 质子供体: 2
• Log P: -1.03
• LOG S: -2.13
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7