N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide

• ChemBase编号: 505805
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(n2c(nn1)CCN(C(=O)C1=CCCC1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)C1=CCCC1)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C26H35N5O2/c1-17(2)13-22(27-25(32)21-15-18(3)14-19(4)16-21)24-29-28-23-9-10-30(11-12-31(23)24)26(33)20-7-5-6-8-20/h7,14-17,22H,5-6,8-13H2,1-4H3,(H,27,32)
• InChIKey: UPGGLWPNMFKHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide
• IUPAC传统名: N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide
• 别名: N-{1-[7-(1-cyclopenten-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.04867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.665887
• LogD (pH = 7.4): 3.6659393
• Log P: 3.6659398
• 摩尔折射率: 132.6387 cm^3
• 极化性: 49.349026 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 3.19
• LOG S: -7.13
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5