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

• ChemBase编号: 431759
• 分子式: C16H30N6O2S
• 平均质量: 370.5134
• 单一同位素质量: 370.21509523
• SMILES: S(=O)(=O)(N1CCN(CC1)C)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C16H30N6O2S/c1-3-5-20-6-4-7-22-16(14-20)12-15(18-22)13-17-25(23,24)21-10-8-19(2)9-11-21/h12,17H,3-11,13-14H2,1-2H3
• InChIKey: VLCMHMFXVFOLNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.9590025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.327941
• LogD (pH = 7.4): -1.8319811
• Log P: -0.7898955
• 摩尔折射率: 111.1648 cm^3
• 极化性: 39.442623 Å^3
• 极化表面积: 73.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -1.55
• 极化表面积: 73.71 Å^2