N-[1-(adamantan-1-yl)-2-methylpropan-2-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 828950
• 分子式: C27H42N4O
• 平均质量: 438.64858
• 单一同位素质量: 438.33586198
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC(CC12CC3CC(C1)CC(C2)C3)(C)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC(CC12CC3CC(C2)CC(C1)C3)(C)C)C)N1CCCC1
• InChI: InChI=1S/C27H42N4O/c1-26(2,17-27-14-18-10-19(15-27)12-20(11-18)16-27)28-21-6-7-23-22(13-21)24(29-30(23)3)25(32)31-8-4-5-9-31/h18-21,28H,4-17H2,1-3H3
• InChIKey: RHRQKFKZDZIPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(adamantan-1-yl)-2-methylpropan-2-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[1-(adamantan-1-yl)-2-methylpropan-2-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(1-adamantyl)-1,1-dimethylethyl]-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): 0.83292824
• LogD (pH = 7.4): 1.4388351
• Log P: 4.0577765
• 摩尔折射率: 140.614 cm^3
• 极化性: 49.97961 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5