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

• ChemBase编号: 585096
• 分子式: C19H28N6OS
• 平均质量: 388.53022
• 单一同位素质量: 388.20453055
• SMILES: c1(c(nns1)C(C)C)CN1Cc2n(nc(c2)CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1snnc1C(C)C
• InChI: InChI=1S/C19H28N6OS/c1-14(2)19-17(27-22-20-19)13-23-9-10-25-16(12-23)11-15(21-25)5-6-18(26)24-7-3-4-8-24/h11,14H,3-10,12-13H2,1-2H3
• InChIKey: WHYJELVAAJZCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6952611
• LogD (pH = 7.4): 1.9103961
• Log P: 1.9139612
• 摩尔折射率: 118.5416 cm^3
• 极化性: 40.580452 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.13
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6