2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-{2-methyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide

• ChemBase编号: 227651
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(c2c(nn1C)CSC2)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(Nc1n(C)nc2c1CSC2)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H17N5O3S/c1-22-15(10-7-26-8-13(10)21-22)20-14(23)6-12-17(25)18-11-5-3-2-4-9(11)16(24)19-12/h2-5,12H,6-8H2,1H3,(H,18,25)(H,19,24)(H,20,23)/t12-/m0/s1
• InChIKey: LODGUILMWLDZHG-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-{2-methyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-{2-methyl-4H,6H-thieno[3,4-c]pyrazol-3-yl}acetamide

登记号

• PubChem SID: 164283561
• PubChem CID: 71754776

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 11.989897
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.90738213
• LogD (pH = 7.4): 0.9073902
• Log P: 0.907401
• 摩尔折射率: 110.9758 cm^3
• 极化性: 36.45589 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds