N,N-dimethyl-5-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)furan-2-carboxamide

• ChemBase编号: 622229
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c1(n(c(nn1)C1CCN(Cc2oc(C(=O)N(C)C)cc2)CC1)C)Cn1nccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C20H27N7O2/c1-24(2)20(28)17-6-5-16(29-17)13-26-11-7-15(8-12-26)19-23-22-18(25(19)3)14-27-10-4-9-21-27/h4-6,9-10,15H,7-8,11-14H2,1-3H3
• InChIKey: UTNNQAMSDCZCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-({4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)furan-2-carboxamide
• 别名: N,N-dimethyl-5-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1272347
• LogD (pH = 7.4): -0.45380434
• Log P: -0.04409631
• 摩尔折射率: 122.8885 cm^3
• 极化性: 40.980423 Å^3
• 极化表面积: 85.22 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: 0
• Log P: -0.05
• LOG S: -3.37
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 6