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

• ChemBase编号: 459461
• 分子式: C22H35N5O2S
• 平均质量: 433.6106
• 单一同位素质量: 433.25114639
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(CC(C)C)cc1)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C)C
• InChI: InChI=1S/C22H35N5O2S/c1-16(2)14-18-6-8-19(9-7-18)15-26-11-10-20-23-24-22(27(20)13-12-26)21(17(3)4)25-30(5,28)29/h6-9,16-17,21,25H,10-15H2,1-5H3
• InChIKey: RDOKXPBQCDIMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[4-(2-methylpropyl)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-[2-methyl-1-(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
• 别名: N-{1-[7-(4-isobutylbenzyl)-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: 9.896839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11298852
• LogD (pH = 7.4): 1.8761084
• Log P: 2.492362
• 摩尔折射率: 122.4649 cm^3
• 极化性: 47.5068 Å^3
• 极化表面积: 80.12 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: 7
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5