N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 576111
• 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]c2c1CCC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1n[nH]c2c1CCC2)CC
• InChI: InChI=1S/C19H25N7O/c1-3-25(4-2)11-13-8-20-18-15(9-22-26(18)12-13)19(27)21-10-17-14-6-5-7-16(14)23-24-17/h8-9,12H,3-7,10-11H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: UKNJHCMVVHIPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.596817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5606366
• LogD (pH = 7.4): 0.19987924
• Log P: 1.2642099
• 摩尔折射率: 116.4791 cm^3
• 极化性: 38.85536 Å^3
• 极化表面积: 91.21 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 7