N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 491001
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c2nc(C(=O)N(CC3OCCC3)CCN(C)C)ccc2)cnnc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(n1)n1cnnc1)CC1CCCO1)C
• InChI: InChI=1S/C17H24N6O2/c1-21(2)8-9-22(11-14-5-4-10-25-14)17(24)15-6-3-7-16(20-15)23-12-18-19-13-23/h3,6-7,12-14H,4-5,8-11H2,1-2H3
• InChIKey: OVCTYIZHUMGRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(tetrahydrofuran-2-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5805013
• LogD (pH = 7.4): -0.82500255
• Log P: 0.27382004
• 摩尔折射率: 107.1528 cm^3
• 极化性: 35.89957 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: -1.18
• LOG S: -2.01
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7