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

• ChemBase编号: 765653
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(ncc2)OC)CCC1)C
• Canonical SMILES: COc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-25-15-8-12(4-5-17-15)16(22)18-10-13-9-14-11-20(26(2,23)24)6-3-7-21(14)19-13/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,18,22)
• InChIKey: WWOZPXDTPNJKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-4-carboxamide
• 别名: 2-methoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.6109495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0278085
• LogD (pH = 7.4): -1.0277541
• Log P: -1.0277531
• 摩尔折射率: 106.8355 cm^3
• 极化性: 36.9326 Å^3
• 极化表面积: 106.42 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.88
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 4