5-cyclopropyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 526706
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C19H21N5O3/c1-23-13-3-2-4-14(24-7-9-26-10-8-24)15(13)18(22-23)21-19(25)16-17(12-5-6-12)27-11-20-16/h2-4,11-12H,5-10H2,1H3,(H,21,22,25)
• InChIKey: GESNEPNLVTZMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.240903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9469231
• LogD (pH = 7.4): 1.9463469
• Log P: 1.9469419
• 摩尔折射率: 113.3197 cm^3
• 极化性: 38.205246 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.82
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4