N-(1-cycloheptylpiperidin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 428952
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H29N5O/c1-15-18(13-21-19-10-11-22-25(15)19)20(26)23-16-7-6-12-24(14-16)17-8-4-2-3-5-9-17/h10-11,13,16-17H,2-9,12,14H2,1H3,(H,23,26)
• InChIKey: AJWGZHJFCMGWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.805527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64739054
• LogD (pH = 7.4): 0.82145613
• Log P: 2.6548986
• 摩尔折射率: 113.7439 cm^3
• 极化性: 39.155273 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3