N,2-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 604234
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)n(nc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1n(C)nc2c1CCCC2)C1CCCc2c1cccc2
• InChI: InChI=1S/C20H25N3O/c1-22(18-13-7-9-14-8-3-4-10-15(14)18)20(24)19-16-11-5-6-12-17(16)21-23(19)2/h3-4,8,10,18H,5-7,9,11-13H2,1-2H3
• InChIKey: AMJVOUQQVFWRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,2-dimethyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.658461
• LogD (pH = 7.4): 3.6585348
• Log P: 3.6585357
• 摩尔折射率: 107.5635 cm^3
• 极化性: 36.20754 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2