N-(1-methyl-1H-indazol-5-yl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide

• ChemBase编号: 758505
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)Nc2cc3c(n(nc3)C)cc2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C20H22N4O2/c1-14-5-3-4-6-15(14)13-26-18-11-24(12-18)20(25)22-17-7-8-19-16(9-17)10-21-23(19)2/h3-10,18H,11-13H2,1-2H3,(H,22,25)
• InChIKey: IDAIFGOZUBFGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-5-yl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• IUPAC传统名: N-(1-methylindazol-5-yl)-3-[(2-methylphenyl)methoxy]azetidine-1-carboxamide
• 别名: 3-[(2-methylbenzyl)oxy]-N-(1-methyl-1H-indazol-5-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.124545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8506463
• LogD (pH = 7.4): 2.8506608
• Log P: 2.8506618
• 摩尔折射率: 113.0207 cm^3
• 极化性: 39.258602 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.01
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4