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

• ChemBase编号: 326154
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12n(nc(c1)CNC(=O)c1ncc(nc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnc(cn1)C)N(C)C
• InChI: InChI=1S/C17H23N7O2/c1-12-8-19-15(10-18-12)16(25)20-9-13-7-14-11-23(17(26)22(2)3)5-4-6-24(14)21-13/h7-8,10H,4-6,9,11H2,1-3H3,(H,20,25)
• InChIKey: RYFWSCPPDXXPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methylpyrazine-2-carboxamide
• 别名: N,N-dimethyl-2-({[(5-methylpyrazin-2-yl)carbonyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -1.5462241
• Log P: -1.5462235
• 摩尔折射率: 106.9905 cm^3
• 极化性: 35.95723 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.677563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5462534

Provided by Chembridge

• Log P: -0.15
• LOG S: -2.99
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1