N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 744864
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(c2n(nc1)cccn2)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C19H20ClN5O/c20-15-6-4-14(5-7-15)12-24-9-1-3-16(13-24)23-19(26)17-11-22-25-10-2-8-21-18(17)25/h2,4-8,10-11,16H,1,3,9,12-13H2,(H,23,26)
• InChIKey: ANODEYBXIIFQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.883888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9716913
• LogD (pH = 7.4): 2.3761132
• Log P: 2.540016
• 摩尔折射率: 112.3964 cm^3
• 极化性: 38.542725 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4