1-{2-[(4-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 353137
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CN1CCC(CC1)C)CCN(C2)C(=O)CCCn1ncnc1
• Canonical SMILES: CC1CCN(CC1)Cc1nn2c(c1)CN(CC2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C19H29N7O/c1-16-4-7-23(8-5-16)12-17-11-18-13-24(9-10-26(18)22-17)19(27)3-2-6-25-15-20-14-21-25/h11,14-16H,2-10,12-13H2,1H3
• InChIKey: WAHLWIQKZSNPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-[(4-methylpiperidin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2-[(4-methyl-1-piperidinyl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -1.6654181
• LogD (pH = 7.4): 0.008543743
• Log P: 0.41971624
• 摩尔折射率: 127.4257 cm^3
• 极化性: 39.724342 Å^3
• 极化表面积: 72.08 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: -0.26
• LOG S: -3.0
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6