3-[(1-{5-[(dimethylamino)methyl]furan-2-carbonyl}piperidin-4-yl)methyl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 567455
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2oc(cc2)CN(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2ccc(o2)CN(C)C)nn(c1=O)C
• InChI: InChI=1S/C19H29N5O3/c1-5-24-17(20-22(4)19(24)26)12-14-8-10-23(11-9-14)18(25)16-7-6-15(27-16)13-21(2)3/h6-7,14H,5,8-13H2,1-4H3
• InChIKey: CXEFENOHOQVSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5-[(dimethylamino)methyl]furan-2-carbonyl}piperidin-4-yl)methyl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(1-{5-[(dimethylamino)methyl]furan-2-carbonyl}piperidin-4-yl)methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[(1-{5-[(dimethylamino)methyl]-2-furoyl}piperidin-4-yl)methyl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1302273
• LogD (pH = 7.4): 0.53151894
• Log P: 0.9222423
• 摩尔折射率: 103.7618 cm^3
• 极化性: 38.996994 Å^3
• 极化表面积: 72.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.54
• 极化表面积: 76.51 Å^2
• 可自由旋转的化学键: 6