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

• ChemBase编号: 817777
• 分子式: C21H33N5O3S
• 平均质量: 435.58342
• 单一同位素质量: 435.23041094
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OC(C)C)cc1)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C)C
• InChI: InChI=1S/C21H33N5O3S/c1-15(2)20(24-30(5,27)28)21-23-22-19-10-11-25(12-13-26(19)21)14-17-6-8-18(9-7-17)29-16(3)4/h6-9,15-16,20,24H,10-14H2,1-5H3
• InChIKey: WQKYULYYJVIJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[4-(propan-2-yloxy)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-isopropoxyphenyl)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-isopropoxybenzyl)-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: 9.896253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.92318153
• LogD (pH = 7.4): 0.8351744
• Log P: 1.4222066
• 摩尔折射率: 119.3037 cm^3
• 极化性: 46.434563 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.09
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5