N-({5-[(5-chlorothiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase编号: 399429
• 分子式: C14H19ClN4O2S2
• 平均质量: 374.90926
• 单一同位素质量: 374.06379555
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C14H19ClN4O2S2/c1-23(20,21)16-8-11-7-12-9-18(5-2-6-19(12)17-11)10-13-3-4-14(15)22-13/h3-4,7,16H,2,5-6,8-10H2,1H3
• InChIKey: SCEMFWPAQLLNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-chlorothiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(5-chlorothiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(5-chloro-2-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.193294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05615022
• LogD (pH = 7.4): 1.0143453
• Log P: 1.0794594
• 摩尔折射率: 102.7412 cm^3
• 极化性: 36.32308 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4