1-(2-{methyl[3-(5-methylfuran-2-yl)butyl]amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 463688
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nnn(c1)CCN(CCC(c1oc(cc1)C)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(CCC(c1ccc(o1)C)C)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H28N6O2/c1-16(20-5-4-17(2)29-20)8-11-26(3)12-13-27-15-19(24-25-27)21(28)23-14-18-6-9-22-10-7-18/h4-7,9-10,15-16H,8,11-14H2,1-3H3,(H,23,28)
• InChIKey: DOTXEZPYRVCMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{methyl[3-(5-methylfuran-2-yl)butyl]amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{methyl[3-(5-methylfuran-2-yl)butyl]amino}ethyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{methyl[3-(5-methyl-2-furyl)butyl]amino}ethyl)-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.66798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3729848
• LogD (pH = 7.4): 0.33324125
• Log P: 1.9324182
• 摩尔折射率: 123.5311 cm^3
• 极化性: 42.13579 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.54
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 10