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

• ChemBase编号: 696488
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-2-4-15-14(10-18-19-15)17(25)21-7-3-8-22-13(11-21)9-12(20-22)5-6-16(23)24/h9-10H,2-8,11H2,1H3,(H,18,19)(H,23,24)
• InChIKey: NUPAXXASQYUGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-propyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3-propyl-1H-pyrazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(3-propyl-1H-pyrazol-4-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: 3.8567076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8905457
• LogD (pH = 7.4): -2.4724958
• Log P: 0.6480625
• 摩尔折射率: 104.2113 cm^3
• 极化性: 34.569984 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.05
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6