5-{2-cyano-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 764590
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(nn(c1CCC(N1Cc3n(nc(c3)C#N)CCC1)C2)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCn2c(C1)cc(n2)C#N)C(=O)O
• InChI: InChI=1S/C19H22N6O2/c1-2-6-25-17-5-4-14(10-16(17)18(22-25)19(26)27)23-7-3-8-24-15(12-23)9-13(11-20)21-24/h2,9,14H,1,3-8,10,12H2,(H,26,27)
• InChIKey: XNPXUDXRHNLNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-cyano-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{2-cyano-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-(2-cyano-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1286306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8096138
• LogD (pH = 7.4): -0.99057126
• Log P: -0.8107156
• 摩尔折射率: 123.5578 cm^3
• 极化性: 37.599068 Å^3
• 极化表面积: 99.97 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.63
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 4