N,N-dimethyl-2-{[(5-methylthiophen-2-yl)formamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 861784
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(s1)C)N(C)C
• InChI: InChI=1S/C17H23N5O2S/c1-12-5-6-15(25-12)16(23)18-10-13-9-14-11-21(17(24)20(2)3)7-4-8-22(14)19-13/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,18,23)
• InChIKey: IIHLFCSJSREJAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.376612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93061465
• LogD (pH = 7.4): 0.93064266
• Log P: 0.930643
• 摩尔折射率: 109.031 cm^3
• 极化性: 36.401863 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.81
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3