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

• ChemBase编号: 410850
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(CCOCC1)c1ccccc1)CC2)C)N1CCCCC1
• InChI: InChI=1S/C26H36N4O2/c1-29-23-11-10-21(18-22(23)24(28-29)25(31)30-14-6-3-7-15-30)27-19-26(12-16-32-17-13-26)20-8-4-2-5-9-20/h2,4-5,8-9,21,27H,3,6-7,10-19H2,1H3
• InChIKey: REJKFDLTPRCULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-phenyloxan-4-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-[(4-phenyloxan-4-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)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): -0.1936853
• LogD (pH = 7.4): 0.52427095
• Log P: 3.0242343
• 摩尔折射率: 139.0051 cm^3
• 极化性: 48.75281 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5