N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 362406
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC(=C)C)CC)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC(=C)C)CC)C(=O)N1CCCC1
• InChI: InChI=1S/C21H32N4O/c1-5-11-25-19-10-9-17(23(6-2)15-16(3)4)14-18(19)20(22-25)21(26)24-12-7-8-13-24/h5,17H,1,3,6-15H2,2,4H3
• InChIKey: DWOFHCXALSKNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-ethyl-N-(2-methyl-2-propen-1-yl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14718942
• LogD (pH = 7.4): 1.4072427
• Log P: 3.091791
• 摩尔折射率: 119.2682 cm^3
• 极化性: 40.714146 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.29
• LOG S: -3.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6