{1-[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-yl}methanol

• ChemBase编号: 483269
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCC(CC1)CO)C(=O)N1CCCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C22H36N4O2/c1-16(2)14-26-20-6-5-18(24-11-7-17(15-27)8-12-24)13-19(20)21(23-26)22(28)25-9-3-4-10-25/h16-18,27H,3-15H2,1-2H3
• InChIKey: JVSHGHRGWIEDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]piperidin-4-yl}methanol
• 别名: {1-[1-isobutyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7946277
• LogD (pH = 7.4): 0.96213096
• Log P: 2.0520854
• 摩尔折射率: 124.1987 cm^3
• 极化性: 42.852604 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4