N,5-dimethyl-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: 586607
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C18H22N6OS/c1-22-6-4-7-24-14(12-22)10-16(21-24)18(25)23(2)11-13-9-15(20-19-13)17-5-3-8-26-17/h3,5,8-10H,4,6-7,11-12H2,1-2H3,(H,19,20)
• InChIKey: WXPIKXSJPCKQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-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,5-dimethyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N,5-dimethyl-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: 12.683772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06470833
• LogD (pH = 7.4): 1.4422301
• Log P: 1.5936632
• 摩尔折射率: 114.6094 cm^3
• 极化性: 39.60237 Å^3
• 极化表面积: 70.05 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: 1.34
• LOG S: -3.05
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4