N-[2-methyl-1-(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide

• ChemBase编号: 593538
• 分子式: C21H33N5O2S
• 平均质量: 419.58402
• 单一同位素质量: 419.23549632
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)C(C)C)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C)C
• InChI: InChI=1S/C21H33N5O2S/c1-15(2)18-8-6-17(7-9-18)14-25-11-10-19-22-23-21(26(19)13-12-25)20(16(3)4)24-29(5,27)28/h6-9,15-16,20,24H,10-14H2,1-5H3
• InChIKey: OOVKUCMUSMVPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
• IUPAC传统名: N-(1-{7-[(4-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• 别名: N-{1-[7-(4-isopropylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.896827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33082926
• LogD (pH = 7.4): 1.4322046
• Log P: 2.0478709
• 摩尔折射率: 117.8639 cm^3
• 极化性: 45.666683 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: 7
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4