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

• ChemBase编号: 710522
• 分子式: C16H20ClN5O2S
• 平均质量: 381.8803
• 单一同位素质量: 381.10262359
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)Cl)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(s1)Cl)N(C)C
• InChI: InChI=1S/C16H20ClN5O2S/c1-20(2)16(24)21-6-3-7-22-12(10-21)8-11(19-22)9-18-15(23)13-4-5-14(17)25-13/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,18,23)
• InChIKey: AKFDNJBEKGEFGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.447959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0547945
• LogD (pH = 7.4): 1.0548222
• Log P: 1.0548229
• 摩尔折射率: 107.9394 cm^3
• 极化性: 36.636654 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: 1.58
• LOG S: -3.33
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3