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

• ChemBase编号: 624212
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H25N7O/c1-22-12-19-20-17(22)13-4-7-23(8-5-13)16(25)3-2-14-10-15-11-18-6-9-24(15)21-14/h10,12-13,18H,2-9,11H2,1H3
• InChIKey: WLPCBMWDBDSCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-3-oxopropyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2704008
• LogD (pH = 7.4): -1.5964205
• Log P: -1.1579053
• 摩尔折射率: 107.5229 cm^3
• 极化性: 35.904644 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.91
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4