N-methyl-3-(morpholine-4-carbonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 676065
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(Cc1noc(c1)c1ccccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1noc(c1)c1ccccc1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H33N5O3/c1-3-11-31-23-10-9-21(17-22(23)25(27-31)26(32)30-12-14-33-15-13-30)29(2)18-20-16-24(34-28-20)19-7-5-4-6-8-19/h4-8,16,21H,3,9-15,17-18H2,1-2H3
• InChIKey: FGGWCXTVUNYMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(morpholine-4-carbonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-3-(morpholine-4-carbonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-methyl-3-(4-morpholinylcarbonyl)-N-[(5-phenyl-3-isoxazolyl)methyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7820981
• LogD (pH = 7.4): 2.503679
• Log P: 3.0218713
• 摩尔折射率: 143.2644 cm^3
• 极化性: 50.970013 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.52
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5