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

• ChemBase编号: 648893
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1noc(c1)c1ccccc1)CC2)C)N1CCCCC1
• InChI: InChI=1S/C24H29N5O2/c1-28-21-11-10-18(14-20(21)23(26-28)24(30)29-12-6-3-7-13-29)25-16-19-15-22(31-27-19)17-8-4-2-5-9-17/h2,4-5,8-9,15,18,25H,3,6-7,10-14,16H2,1H3
• InChIKey: WDRFVMTYMHLSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]-3-(1-piperidinylcarbonyl)-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): 0.3937299
• LogD (pH = 7.4): 2.1267653
• Log P: 2.8283596
• 摩尔折射率: 131.7646 cm^3
• 极化性: 46.594517 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.88
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5