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

• ChemBase编号: 400751
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1sc(cc1)C1CCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H27N3O2S/c24-20(25)9-6-16-12-17-13-22(10-3-11-23(17)21-16)14-18-7-8-19(26-18)15-4-1-2-5-15/h7-8,12,15H,1-6,9-11,13-14H2,(H,24,25)
• InChIKey: AOFVPJYKQSNOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-cyclopentylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(5-cyclopentylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(5-cyclopentyl-2-thienyl)methyl]-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: 3.8073475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8357153
• LogD (pH = 7.4): 0.7005084
• Log P: 0.83576113
• 摩尔折射率: 114.717 cm^3
• 极化性: 39.74752 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -6.38
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6