1-methyl-5-{[(4-phenyloxan-4-yl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 851886
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCC1(CCOCC1)c1ccccc1)C)NCc1ccncc1
• InChI: InChI=1S/C27H33N5O2/c1-32-24-8-7-22(30-19-27(11-15-34-16-12-27)21-5-3-2-4-6-21)17-23(24)25(31-32)26(33)29-18-20-9-13-28-14-10-20/h2-6,9-10,13-14,22,30H,7-8,11-12,15-19H2,1H3,(H,29,33)
• InChIKey: APEAXSROOLSDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[(4-phenyloxan-4-yl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-{[(4-phenyloxan-4-yl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87063473
• LogD (pH = 7.4): -0.04495452
• Log P: 2.4569929
• 摩尔折射率: 144.4221 cm^3
• 极化性: 50.80762 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 1.68
• LOG S: -5.37
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7