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

• ChemBase编号: 474976
• 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)NCc1nc(cs1)c1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1scc(n1)c1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H29N5O2S/c1-2-10-30-22-9-8-19(15-20(22)24(28-30)25(31)29-11-13-32-14-12-29)26-16-23-27-21(17-33-23)18-6-4-3-5-7-18/h2-7,17,19,26H,1,8-16H2
• InChIKey: OQGQWGQCPNZMHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(morpholine-4-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(4-morpholinylcarbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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: 1
• LogD (pH = 5.5): 0.8501677
• LogD (pH = 7.4): 2.580287
• Log P: 3.242534
• 摩尔折射率: 141.2259 cm^3
• 极化性: 50.753056 Å^3
• 极化表面积: 72.28 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: 2.51
• LOG S: -5.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7