N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 353066
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCc1ccccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCCc1ccccc1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C24H30N4O2/c1-27(17-20-11-7-15-30-20)24(29)23-21-16-19(12-13-22(21)28(2)26-23)25-14-6-10-18-8-4-3-5-9-18/h3-5,7-9,11,15,19,25H,6,10,12-14,16-17H2,1-2H3
• InChIKey: KHVKBRSHBGTSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-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): 0.26799193
• LogD (pH = 7.4): 1.028949
• Log P: 3.4826994
• 摩尔折射率: 130.0486 cm^3
• 极化性: 44.926903 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.22
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8