N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(4-phenyloxan-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 678089
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCOCC1)c1ccccc1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C27H34N4O3/c1-30(18-22-9-6-14-34-22)26(32)25-23-17-21(10-11-24(23)31(2)29-25)28-19-27(12-15-33-16-13-27)20-7-4-3-5-8-20/h3-9,14,21,28H,10-13,15-19H2,1-2H3
• InChIKey: WVCYQUWLWQLAOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25933018
• LogD (pH = 7.4): 0.4586467
• Log P: 2.958588
• 摩尔折射率: 143.8666 cm^3
• 极化性: 50.416042 Å^3
• 极化表面积: 72.53 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: 1.67
• LOG S: -4.79
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7