N-(3,3-diphenylpropyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 352594
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(c1ccccc1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCC(c1ccccc1)c1ccccc1)CC2)C)N1CCCC1
• InChI: InChI=1S/C28H34N4O/c1-31-26-15-14-23(20-25(26)27(30-31)28(33)32-18-8-9-19-32)29-17-16-24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,23-24,29H,8-9,14-20H2,1H3
• InChIKey: LKFLGKNOHYLIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(3,3-diphenylpropyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3,3-diphenylpropyl)-1-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: 1
• LogD (pH = 5.5): 1.3077565
• LogD (pH = 7.4): 2.040636
• Log P: 4.5246
• 摩尔折射率: 145.2297 cm^3
• 极化性: 51.03471 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.19
• LOG S: -6.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7