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

• ChemBase编号: 470900
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(c(nnc1C1CCN(C(=O)c2oc(cc2)CO)CC1)CN(C)C)CC
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C18H27N5O3/c1-4-23-16(11-21(2)3)19-20-17(23)13-7-9-22(10-8-13)18(25)15-6-5-14(12-24)26-15/h5-6,13,24H,4,7-12H2,1-3H3
• InChIKey: CQMKRELNJWZVCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.641053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.641564
• LogD (pH = 7.4): -0.6577839
• Log P: -0.6069713
• 摩尔折射率: 100.937 cm^3
• 极化性: 37.199886 Å^3
• 极化表面积: 87.63 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: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.85
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6