N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 656279
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1n[nH]c(c1)C1CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1n[nH]c(c1)C1CC1)CC
• InChI: InChI=1S/C19H25N7O/c1-3-25(4-2)11-13-8-20-18-16(10-22-26(18)12-13)19(27)21-9-15-7-17(24-23-15)14-5-6-14/h7-8,10,12,14H,3-6,9,11H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: HBOFJLXBWHQIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.59028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7090949
• LogD (pH = 7.4): 0.051430505
• Log P: 1.1157613
• 摩尔折射率: 115.9095 cm^3
• 极化性: 38.93162 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.72
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 8