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

• ChemBase编号: 762017
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C14H22N6O2S/c1-11-7-15-14(17-11)10-19-4-3-5-20-13(9-19)6-12(18-20)8-16-23(2,21)22/h6-7,16H,3-5,8-10H2,1-2H3,(H,15,17)
• InChIKey: VJOAOTFVRDYMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(4-methyl-1H-imidazol-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-[(4-methyl-1H-imidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(4-methyl-1H-imidazol-2-yl)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: 10.193303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9241972
• LogD (pH = 7.4): -1.6187451
• Log P: -1.517396
• 摩尔折射率: 98.7599 cm^3
• 极化性: 34.278027 Å^3
• 极化表面积: 95.91 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: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -0.98
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4