5-(4-formyl-1,4-diazepan-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 647104
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C=O)CCC1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c1-26-21-9-8-19(28-13-5-12-27(17-29)14-15-28)16-20(21)22(25-26)23(30)24-11-10-18-6-3-2-4-7-18/h2-4,6-7,17,19H,5,8-16H2,1H3,(H,24,30)
• InChIKey: CBMPRNCSKQNQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-formyl-1,4-diazepan-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-formyl-1,4-diazepan-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-formyl-1,4-diazepan-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.291419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6283247
• LogD (pH = 7.4): 1.0597298
• Log P: 1.4980577
• 摩尔折射率: 129.5383 cm^3
• 极化性: 44.556297 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.88
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5