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

• ChemBase编号: 560881
• 分子式: C19H29N5O2S2
• 平均质量: 423.59586
• 单一同位素质量: 423.17626719
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(SC)cc1)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C19H29N5O2S2/c1-14(2)18(22-28(4,25)26)19-21-20-17-9-10-23(11-12-24(17)19)13-15-5-7-16(27-3)8-6-15/h5-8,14,18,22H,9-13H2,1-4H3
• InChIKey: PZESXPQZCLTDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[4-(methylsulfanyl)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-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
• 别名: N-(2-methyl-1-{7-[4-(methylthio)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.8960085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8937153
• LogD (pH = 7.4): 0.8622015
• Log P: 1.4362702
• 摩尔折射率: 116.432 cm^3
• 极化性: 45.112114 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: 1.06
• LOG S: -3.12
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4