1-({5-[(5-acetylthiophen-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 633829
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H25N5O2S/c1-13(24)17-7-14(12-26-17)10-22-5-4-6-23-16(11-22)8-15(20-23)9-19-18(25)21(2)3/h7-8,12H,4-6,9-11H2,1-3H3,(H,19,25)
• InChIKey: CMSAMEZNOHAWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(5-acetylthiophen-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(5-acetylthiophen-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(5-acetyl-3-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.409614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20127368
• LogD (pH = 7.4): 0.46517497
• Log P: 0.4858341
• 摩尔折射率: 114.0484 cm^3
• 极化性: 38.797943 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.92
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5