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

• ChemBase编号: 611414
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC=C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: C=CCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H26N4O/c1-4-12-21-16-10-11-18-17(13-16)19(22-24(18)3)20(25)23(2)14-15-8-6-5-7-9-15/h4-9,16,21H,1,10-14H2,2-3H3
• InChIKey: BFXRDANCNWEUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-[(prop-2-en-1-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-(prop-2-en-1-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(allylamino)-N-benzyl-N,1-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: 1
• LogD (pH = 5.5): -0.37462774
• LogD (pH = 7.4): 1.0407553
• Log P: 2.6959996
• 摩尔折射率: 112.8518 cm^3
• 极化性: 38.306015 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.61
• LOG S: -3.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6