N-benzyl-N,1-dimethyl-5-(4-propylpiperazin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 496103
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(CC1)CCC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCCN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H35N5O/c1-4-12-28-13-15-29(16-14-28)20-10-11-22-21(17-20)23(25-27(22)3)24(30)26(2)18-19-8-6-5-7-9-19/h5-9,20H,4,10-18H2,1-3H3
• InChIKey: OBQNQSVTNRWWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-(4-propylpiperazin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-(4-propylpiperazin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-(4-propyl-1-piperazinyl)-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: 0
• LogD (pH = 5.5): 0.11709286
• LogD (pH = 7.4): 1.8480365
• Log P: 3.0742476
• 摩尔折射率: 134.3065 cm^3
• 极化性: 46.713062 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.95
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4