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

• ChemBase编号: 591167
• 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)NCCc1ccccc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C21H28N4O/c1-4-14-25-19-11-10-17(22-13-12-16-8-6-5-7-9-16)15-18(19)20(23-25)21(26)24(2)3/h4-9,17,22H,1,10-15H2,2-3H3
• InChIKey: IBYQCZHKIAIZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(2-phenylethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[(2-phenylethyl)amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-[(2-phenylethyl)amino]-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): -0.22510028
• LogD (pH = 7.4): 0.59415466
• Log P: 2.9846606
• 摩尔折射率: 117.6068 cm^3
• 极化性: 40.154873 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7