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

• ChemBase编号: 720407
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1ccncc1)CC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)Cc1ccncc1
• InChI: InChI=1S/C25H31N5O/c1-4-30(18-20-12-14-26-15-13-20)21-10-11-23-22(16-21)24(27-29(23)3)25(31)28(2)17-19-8-6-5-7-9-19/h5-9,12-15,21H,4,10-11,16-18H2,1-3H3
• InChIKey: LWDYRAZOKNTMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[ethyl(pyridin-4-ylmethyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-[ethyl(pyridin-4-ylmethyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-[ethyl(4-pyridinylmethyl)amino]-N,1-dimethyl-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): 0.0138963815
• LogD (pH = 7.4): 1.6133746
• Log P: 3.2114062
• 摩尔折射率: 136.1881 cm^3
• 极化性: 47.241825 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6