N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 539911
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: c1(ncn[nH]1)C(=O)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C(=O)c1ncn[nH]1)CCN(C1CCCC1)C
• InChI: InChI=1S/C12H21N5O/c1-16(10-5-3-4-6-10)7-8-17(2)12(18)11-13-9-14-15-11/h9-10H,3-8H2,1-2H3,(H,13,14,15)
• InChIKey: PSGXUNMPJQYXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1680627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.041737
• LogD (pH = 7.4): -1.3647689
• Log P: -1.3299857
• 摩尔折射率: 71.7008 cm^3
• 极化性: 26.494026 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.62
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5