N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-(2H-indazol-2-yl)acetamide

• ChemBase编号: 630883
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(nc2c(c1)cccc2)CC(=O)NCC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C16H21N3O2/c20-12-16(7-3-4-8-16)11-17-15(21)10-19-9-13-5-1-2-6-14(13)18-19/h1-2,5-6,9,20H,3-4,7-8,10-12H2,(H,17,21)
• InChIKey: WJGWDNWVNBDSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-(2H-indazol-2-yl)acetamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-(indazol-2-yl)acetamide
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-(2H-indazol-2-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 91.1599 cm^3
• 极化性: 32.317726 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.933805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4380789
• LogD (pH = 7.4): 1.4380938
• Log P: 1.438094

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.61