N-cycloheptyl-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide

• ChemBase编号: 516310
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(C(=O)NC2CCCCCC2)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)C(=O)NC2CCCCCC2)n2c(n1)ccn2
• InChI: InChI=1S/C21H31N5O/c1-2-17-15-20(26-19(23-17)9-12-22-26)25-13-10-16(11-14-25)21(27)24-18-7-5-3-4-6-8-18/h9,12,15-16,18H,2-8,10-11,13-14H2,1H3,(H,24,27)
• InChIKey: YUPTWNRUWWKLCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cycloheptyl-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide
• 别名: N-cycloheptyl-1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.389319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4158492
• LogD (pH = 7.4): 3.4158962
• Log P: 3.415897
• 摩尔折射率: 117.3899 cm^3
• 极化性: 40.817936 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4