1-benzyl-N,N-dimethyl-5-{[3-(pyridin-4-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 789827
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCCc1ccncc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCCc1ccncc1)CC2)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C25H31N5O/c1-29(2)25(31)24-22-17-21(27-14-6-9-19-12-15-26-16-13-19)10-11-23(22)30(28-24)18-20-7-4-3-5-8-20/h3-5,7-8,12-13,15-16,21,27H,6,9-11,14,17-18H2,1-2H3
• InChIKey: YEDQMDXQMOEFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{[3-(pyridin-4-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-{[3-(pyridin-4-yl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-{[3-(4-pyridinyl)propyl]amino}-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: 1
• LogD (pH = 5.5): -0.34191054
• LogD (pH = 7.4): 0.7703865
• Log P: 3.2047803
• 摩尔折射率: 135.5008 cm^3
• 极化性: 47.167625 Å^3
• 极化表面积: 63.05 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: 1.19
• LOG S: -5.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8