3-[5-(3-methoxy-5-methylthiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 635951
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C17H21N3O4S/c1-11-8-14(24-2)16(25-11)17(23)19-6-3-7-20-13(10-19)9-12(18-20)4-5-15(21)22/h8-9H,3-7,10H2,1-2H3,(H,21,22)
• InChIKey: CBGXNLYBHAHSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-methoxy-5-methylthiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3-methoxy-5-methylthiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8351843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08324514
• LogD (pH = 7.4): -1.6586611
• Log P: 1.5893111
• 摩尔折射率: 105.1139 cm^3
• 极化性: 35.297478 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.73
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5