2-(1H-indazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 558723
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(ncc2c1cccc2)CC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22N6O/c26-18(14-25-17-7-2-1-6-16(17)12-23-25)22-11-15-5-3-10-24(13-15)19-20-8-4-9-21-19/h1-2,4,6-9,12,15H,3,5,10-11,13-14H2,(H,22,26)
• InChIKey: FLDDQMJKGDWTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(indazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(1H-indazol-1-yl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.051684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4878128
• LogD (pH = 7.4): 1.4900316
• Log P: 1.49006
• 摩尔折射率: 111.3717 cm^3
• 极化性: 38.793774 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.6
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5