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

• ChemBase编号: 621597
• 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)N(CCCC)C)C(=O)N1CCCC1
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CC=C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-4-6-12-22(3)16-9-10-18-17(15-16)19(21-24(18)11-5-2)20(25)23-13-7-8-14-23/h5,16H,2,4,6-15H2,1,3H3
• InChIKey: XWNAPWQOXFAGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-butyl-N-methyl-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-butyl-N-methyl-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): -0.28301105
• LogD (pH = 7.4): 1.0524586
• Log P: 3.0842707
• 摩尔折射率: 114.9485 cm^3
• 极化性: 39.111813 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: 2.18
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5