N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 385349
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1c(n(nc1C)C)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1cc2n(n1)cccn2
• InChI: InChI=1S/C17H20N6O/c1-11-14(12(2)21(3)19-11)10-22(13-5-6-13)17(24)15-9-16-18-7-4-8-23(16)20-15/h4,7-9,13H,5-6,10H2,1-3H3
• InChIKey: PCMVUHDCMVPESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(trimethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2835733
• LogD (pH = 7.4): 1.2856184
• Log P: 1.2856445
• 摩尔折射率: 112.7418 cm^3
• 极化性: 33.57695 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.48
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4