1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 692146
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C20H26N4O2/c1-26-18-5-2-4-15(12-18)19-6-3-10-23(19)20(25)8-7-16-13-17-14-21-9-11-24(17)22-16/h2,4-5,12-13,19,21H,3,6-11,14H2,1H3
• InChIKey: NUFBSGGMKGGNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-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: 1
• LogD (pH = 5.5): -0.7753934
• LogD (pH = 7.4): 0.89842665
• Log P: 1.3369397
• 摩尔折射率: 111.5053 cm^3
• 极化性: 38.852417 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.6
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5