2-({2-[(cyclopropylmethyl)sulfanyl]acetamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 667909
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c12n(nc(c1)CNC(=O)CSCC1CC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)CSCC1CC1
• InChI: InChI=1S/C17H27N5O2S/c1-20(2)17(24)21-6-3-7-22-15(10-21)8-14(19-22)9-18-16(23)12-25-11-13-4-5-13/h8,13H,3-7,9-12H2,1-2H3,(H,18,23)
• InChIKey: BLKRKJLGJMFZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(cyclopropylmethyl)sulfanyl]acetamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-({2-[(cyclopropylmethyl)sulfanyl]acetamido}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-[({[(cyclopropylmethyl)thio]acetyl}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: 13.873893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19192803
• LogD (pH = 7.4): -0.19190012
• Log P: -0.19189964
• 摩尔折射率: 110.8857 cm^3
• 极化性: 38.10681 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.4
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6