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

• ChemBase编号: 454411
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C1Cc3c(CC1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O3/c25-20(26)9-8-18-13-19-14-23(10-3-11-24(19)22-18)21(27)17-7-6-15-4-1-2-5-16(15)12-17/h1-2,4-5,13,17H,3,6-12,14H2,(H,25,26)
• InChIKey: IDHMYFHGFLZHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-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: 3.9414742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63646
• LogD (pH = 7.4): -0.9878961
• Log P: 2.205656
• 摩尔折射率: 113.1704 cm^3
• 极化性: 39.093616 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: 2.1
• LOG S: -3.67
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4