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

• ChemBase编号: 628730
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H25N3O3S/c1-13-3-5-17-14(9-13)10-18(27-17)20(26)22-7-2-8-23-16(12-22)11-15(21-23)4-6-19(24)25/h10-11,13H,2-9,12H2,1H3,(H,24,25)
• InChIKey: GHSKXKBBRATZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(5-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)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: 3.8481052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.31287
• LogD (pH = 7.4): -0.26886857
• Log P: 2.9728343
• 摩尔折射率: 115.5633 cm^3
• 极化性: 39.276962 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.14
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4