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

• ChemBase编号: 821638
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H29N5O2S/c1-2-10-30-22-9-8-19(15-21(22)24(27-30)25(31)29-11-13-33-14-12-29)26-17-20-16-23(32-28-20)18-6-4-3-5-7-18/h2-7,16,19,26H,1,8-15,17H2
• InChIKey: KUJCBGPGFUHTSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63888127
• LogD (pH = 7.4): 2.3717563
• Log P: 3.0704021
• 摩尔折射率: 144.1454 cm^3
• 极化性: 51.337757 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -6.28
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7