N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxamide

• ChemBase编号: 731099
• 分子式: C18H25N9O
• 平均质量: 383.4508
• 单一同位素质量: 383.21820647
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)Nc2c(c(nn2C)CC)C)CC1)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCN(CC1)c1cc(C)nc2n1ncn2)C
• InChI: InChI=1S/C18H25N9O/c1-5-14-13(3)16(24(4)23-14)22-18(28)26-8-6-25(7-9-26)15-10-12(2)21-17-19-11-20-27(15)17/h10-11H,5-9H2,1-4H3,(H,22,28)
• InChIKey: MABSZRXNOSHEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8151865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3850385
• LogD (pH = 7.4): 1.3854437
• Log P: 1.385449
• 摩尔折射率: 129.7477 cm^3
• 极化性: 38.827156 Å^3
• 极化表面积: 96.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.52
• 极化表面积: 96.48 Å^2
• 可自由旋转的化学键: 3