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

• ChemBase编号: 747421
• 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)C)CCC(C2)N(CC=C)CC=C)C(=O)N(C)C
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C)CC=C
• InChI: InChI=1S/C20H32N4O/c1-7-11-23(12-8-2)16-9-10-18-17(13-16)19(20(25)22(5)6)21-24(18)14-15(3)4/h7-8,15-16H,1-2,9-14H2,3-6H3
• InChIKey: QPCHNMABRHAFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[bis(prop-2-en-1-yl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[bis(prop-2-en-1-yl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(diallylamino)-1-isobutyl-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): 0.6896661
• LogD (pH = 7.4): 2.463799
• Log P: 3.3301272
• 摩尔折射率: 116.4408 cm^3
• 极化性: 39.52176 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7