5-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 695501
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C18H21N7O/c1-24-8-5-9-25-14(12-24)10-15(23-25)18(26)19-11-16-20-17(22-21-16)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,19,26)(H,20,21,22)
• InChIKey: UDRINKPNHXLBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-[(5-phenyl-4H-1,2,4-triazol-3-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: 7.0185184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1753241
• LogD (pH = 7.4): 0.19698326
• Log P: 0.35459337
• 摩尔折射率: 122.0933 cm^3
• 极化性: 37.542725 Å^3
• 极化表面积: 91.73 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.27
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4