3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 633795
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)Nc1cc(n2cnnc2)ccc1
• Canonical SMILES: CN(CCN(C(=O)Nc1cccc(c1)n1cnnc1)CC1CCCO1)C
• InChI: InChI=1S/C18H26N6O2/c1-22(2)8-9-23(12-17-7-4-10-26-17)18(25)21-15-5-3-6-16(11-15)24-13-19-20-14-24/h3,5-6,11,13-14,17H,4,7-10,12H2,1-2H3,(H,21,25)
• InChIKey: AEMMBNULDPPGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[3-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-[2-(dimethylamino)ethyl]-N-(tetrahydrofuran-2-ylmethyl)-N'-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.199717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.288489
• LogD (pH = 7.4): -0.53274393
• Log P: 0.5647092
• 摩尔折射率: 113.8295 cm^3
• 极化性: 38.77475 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 0.25
• LOG S: -3.34
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7