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

• ChemBase编号: 848475
• 分子式: C21H33N5O3S
• 平均质量: 435.58342
• 单一同位素质量: 435.23041094
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C21H33N5O3S/c1-14(2)20(24-30(6,27)28)21-23-22-19-9-10-25(11-12-26(19)21)13-17-7-8-18(29-5)16(4)15(17)3/h7-8,14,20,24H,9-13H2,1-6H3
• InChIKey: YEILMPNXRJICJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC传统名: N-(1-{7-[(4-methoxy-2,3-dimethylphenyl)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-methoxy-2,3-dimethylbenzyl)-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: 9.895637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62546194
• LogD (pH = 7.4): 1.1261455
• Log P: 1.6795977
• 摩尔折射率: 120.2187 cm^3
• 极化性: 46.2847 Å^3
• 极化表面积: 89.35 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: 8
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.11
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4