3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 617764
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c27-21(20-18-8-4-5-9-19(18)22-23-20)25-10-11-26-17(14-25)13-16(24-26)12-15-6-2-1-3-7-15/h1-3,6-7,13H,4-5,8-12,14H2,(H,22,23)
• InChIKey: YHPFELVOYYUCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• 别名: 2-benzyl-5-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 13.924624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0438535
• LogD (pH = 7.4): 3.044136
• Log P: 3.0441399
• 摩尔折射率: 116.4968 cm^3
• 极化性: 39.009865 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.16
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3