3,5-dimethyl-N-{3-methyl-1-[7-(3-methylfuran-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

• ChemBase编号: 399653
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c(cco1)C)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1occc1C)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C26H33N5O3/c1-16(2)12-21(27-25(32)20-14-17(3)13-18(4)15-20)24-29-28-22-6-8-30(9-10-31(22)24)26(33)23-19(5)7-11-34-23/h7,11,13-16,21H,6,8-10,12H2,1-5H3,(H,27,32)
• InChIKey: YAHFGLOKNWZECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{3-methyl-1-[7-(3-methylfuran-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• IUPAC传统名: 3,5-dimethyl-N-{3-methyl-1-[7-(3-methylfuran-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• 别名: 3,5-dimethyl-N-{3-methyl-1-[7-(3-methyl-2-furoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

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): 3.5744095
• LogD (pH = 7.4): 3.5744605
• Log P: 3.5744612
• 摩尔折射率: 133.2642 cm^3
• 极化性: 49.14273 Å^3
• 极化表面积: 93.26 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: 2.48
• LOG S: -7.39
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5