1-({[1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 644043
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H34N4O2/c1-2-12-26-19-9-8-17(23-16-22(28)10-4-3-5-11-22)15-18(19)20(24-26)21(27)25-13-6-7-14-25/h2,17,23,28H,1,3-16H2
• InChIKey: ZCAWEQQOQFHXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-({[1-allyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexanol

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.7682924
• LogD (pH = 7.4): 0.29572862
• Log P: 2.4102612
• 摩尔折射率: 122.9763 cm^3
• 极化性: 42.688744 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.421446
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.6
• LOG S: -4.87
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5