4-chloro-1-methyl-3-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-pyrazole

• ChemBase编号: 619824
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: c1(nn2c(c1)CN(Cc1nn(cc1Cl)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: Cn1cc(c(n1)CN1CCn2c(C1)cc(n2)C(=O)N1CCCC1)Cl
• InChI: InChI=1S/C16H21ClN6O/c1-20-10-13(17)15(18-20)11-21-6-7-23-12(9-21)8-14(19-23)16(24)22-4-2-3-5-22/h8,10H,2-7,9,11H2,1H3
• InChIKey: CVCAZMDYFOSYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-pyrazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyrazole
• 别名: 5-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0127549
• LogD (pH = 7.4): 1.0183964
• Log P: 1.0184687
• 摩尔折射率: 115.252 cm^3
• 极化性: 34.82538 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.32
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3