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

• ChemBase编号: 781164
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCCCCCC1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C20H32N4O/c1-4-12-24-18-11-10-16(23-13-8-6-5-7-9-14-23)15-17(18)19(21-24)20(25)22(2)3/h4,16H,1,5-15H2,2-3H3
• InChIKey: PQCVRNINVKCEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocan-1-yl)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(azocan-1-yl)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-(1-azocanyl)-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): -0.25388512
• LogD (pH = 7.4): 1.1281046
• Log P: 3.0940778
• 摩尔折射率: 114.8779 cm^3
• 极化性: 39.11182 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4