N-{[7-(cyclohex-3-en-1-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 409729
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)CC1CC=CCC1
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1nnc2n1CCN(CC2)CC1CCC=CC1)C
• InChI: InChI=1S/C21H29N5O2/c1-15-12-18(16(2)28-15)21(27)22-13-20-24-23-19-8-9-25(10-11-26(19)20)14-17-6-4-3-5-7-17/h3-4,12,17H,5-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: JDWWPDAYZSRRFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(cyclohex-3-en-1-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[7-(cyclohex-3-en-1-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[7-(3-cyclohexen-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8263818
• LogD (pH = 7.4): -0.22128268
• Log P: 1.3617369
• 摩尔折射率: 112.3149 cm^3
• 极化性: 40.871124 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.6
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5