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

• ChemBase编号: 698726
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C19H25N5O2S/c1-22-9-6-16-5-4-15(10-19(16)22)13-23-7-3-8-24-18(14-23)11-17(21-24)12-20-27(2,25)26/h4-6,9-11,20H,3,7-8,12-14H2,1-2H3
• InChIKey: WVJCEXVOYQCNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-methyl-1H-indol-6-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(1-methylindol-6-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(1-methyl-1H-indol-6-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: 10.194005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1870222
• LogD (pH = 7.4): 0.4115299
• Log P: 0.7189755
• 摩尔折射率: 117.8698 cm^3
• 极化性: 42.597256 Å^3
• 极化表面积: 72.16 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: -1.42
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4