1-(2-aminoethyl)-N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 556531
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: c1(nnn(c1)CCN)C(=O)N[C@@H]1[C@H](CO)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N[C@H]1CCC[C@H]1CO
• InChI: InChI=1S/C11H19N5O2/c12-4-5-16-6-10(14-15-16)11(18)13-9-3-1-2-8(9)7-17/h6,8-9,17H,1-5,7,12H2,(H,13,18)/t8-,9-/m0/s1
• InChIKey: YCORJLOEZPBOQU-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(1S*,2R*)-2-(hydroxymethyl)cyclopentyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.839013
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9920032
• LogD (pH = 7.4): -3.1639807
• Log P: -0.9920343
• 摩尔折射率: 77.586 cm^3
• 极化性: 25.24682 Å^3
• 极化表面积: 106.06 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: 3
• Log P: -2.04
• LOG S: -0.62
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 5