3-(4-methyl-1,3-thiazol-5-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide

• ChemBase编号: 437086
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H19N5OS/c1-10-13(21-9-17-10)2-3-14(20)16-7-11-6-12-8-15-4-5-19(12)18-11/h6,9,15H,2-5,7-8H2,1H3,(H,16,20)
• InChIKey: MXCICOQUCNXJJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.929653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1597426
• LogD (pH = 7.4): -0.49108568
• Log P: -0.064471334
• 摩尔折射率: 92.5738 cm^3
• 极化性: 31.113026 Å^3
• 极化表面积: 71.84 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: 2
• Log P: -1.36
• LOG S: -1.58
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5