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

• ChemBase编号: 750664
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(c2ccccc2)CCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(CCCC1)c1ccccc1)CC2)C)N1CCCC1
• InChI: InChI=1S/C25H34N4O/c1-28-22-12-11-20(17-21(22)23(27-28)24(30)29-15-7-8-16-29)26-18-25(13-5-6-14-25)19-9-3-2-4-10-19/h2-4,9-10,20,26H,5-8,11-18H2,1H3
• InChIKey: XAMYXKXOYKRPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-phenylcyclopentyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-[(1-phenylcyclopentyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-[(1-phenylcyclopentyl)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): 0.6092089
• LogD (pH = 7.4): 1.3205425
• Log P: 3.8275936
• 摩尔折射率: 132.2546 cm^3
• 极化性: 46.22207 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: 2.78
• LOG S: -6.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5