N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 734683
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H21N3O3/c1-19(10-16(11-20)6-8-22-9-7-16)15(21)14-12-4-2-3-5-13(12)17-18-14/h2-5,20H,6-11H2,1H3,(H,17,18)
• InChIKey: TVUSJECWXKVBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-1H-indazole-3-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-1H-indazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.24
• 极化表面积: 78.45 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.202444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49915832
• LogD (pH = 7.4): 0.4984998
• Log P: 0.49916697
• 摩尔折射率: 84.0392 cm^3
• 极化性: 32.801414 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4