5-[benzyl(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 840301
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1ccccc1)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccccc1)C)C(=O)N(C)C
• InChI: InChI=1S/C21H28N4O/c1-5-13-25-19-12-11-17(24(4)15-16-9-7-6-8-10-16)14-18(19)20(22-25)21(26)23(2)3/h5-10,17H,1,11-15H2,2-4H3
• InChIKey: YFDWQHMYJJLQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[benzyl(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-[benzyl(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21709864
• LogD (pH = 7.4): 1.2614548
• Log P: 3.0790474
• 摩尔折射率: 118.1465 cm^3
• 极化性: 40.23008 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6