3,3-dimethyl-1-{[5-(3-phenylbutyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

• ChemBase编号: 525481
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)CCC(c1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-16(17-7-5-4-6-8-17)9-10-24-11-12-25-19(15-24)13-18(22-25)14-21-20(26)23(2)3/h4-8,13,16H,9-12,14-15H2,1-3H3,(H,21,26)
• InChIKey: CDIYOWOBIWCXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{[5-(3-phenylbutyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{[5-(3-phenylbutyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• 别名: N,N-dimethyl-N'-{[5-(3-phenylbutyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.878485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24921006
• LogD (pH = 7.4): 1.4684275
• Log P: 1.9755944
• 摩尔折射率: 115.7949 cm^3
• 极化性: 39.965782 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.18
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6