1-benzyl-N,N-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 474398
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCCc1ccccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCCc1ccccc1)CC2)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C26H32N4O/c1-29(2)26(31)25-23-18-22(27-17-9-14-20-10-5-3-6-11-20)15-16-24(23)30(28-25)19-21-12-7-4-8-13-21/h3-8,10-13,22,27H,9,14-19H2,1-2H3
• InChIKey: VALFXEBSZOURTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.20801
• LogD (pH = 7.4): 1.97231
• Log P: 4.4224524
• 摩尔折射率: 137.6577 cm^3
• 极化性: 48.08107 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8