propan-2-yl 2-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 443677
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1nn2c(c1)CN(C(=O)OC(C)C)CC2)C
• Canonical SMILES: CC(OC(=O)N1CCn2c(C1)cc(n2)CN(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C18H29N7O2/c1-13(2)24-12-19-20-17(24)11-22(5)9-15-8-16-10-23(6-7-25(16)21-15)18(26)27-14(3)4/h8,12-14H,6-7,9-11H2,1-5H3
• InChIKey: URECCPNKQYAODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: isopropyl 2-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: isopropyl 2-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37224892
• LogD (pH = 7.4): 0.44813436
• Log P: 0.44919285
• 摩尔折射率: 115.67 cm^3
• 极化性: 39.25263 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.24
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 7