N-[1-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 389209
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H23N7O2/c1-13-16(12-21-17-4-8-22-26(13)17)20(29)25-10-6-15(7-11-25)27-18(5-9-23-27)24-19(28)14-2-3-14/h4-5,8-9,12,14-15H,2-3,6-7,10-11H2,1H3,(H,24,28)
• InChIKey: OHCORBAEZBIDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-(1-{1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49495396
• LogD (pH = 7.4): 0.4950647
• Log P: 0.4950665
• 摩尔折射率: 129.735 cm^3
• 极化性: 39.76602 Å^3
• 极化表面积: 97.42 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.4
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 4