N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 547632
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: O=C(c1cc2n(n1)CCCNC2)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C17H20N6OS/c1-22(11-12-8-14(20-19-12)16-4-2-7-25-16)17(24)15-9-13-10-18-5-3-6-23(13)21-15/h2,4,7-9,18H,3,5-6,10-11H2,1H3,(H,19,20)
• InChIKey: MGLXGYNLXCSDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.683786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4024469
• LogD (pH = 7.4): 0.32386047
• Log P: 1.2106153
• 摩尔折射率: 109.3147 cm^3
• 极化性: 37.763367 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.9
• LOG S: -2.56
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4