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

• ChemBase编号: 493277
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCC1(CCOCC1)c1ccccc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C28H40N4O2/c1-21(2)19-32-25-11-10-23(18-24(25)26(30-32)27(33)31-14-6-7-15-31)29-20-28(12-16-34-17-13-28)22-8-4-3-5-9-22/h3-5,8-9,21,23,29H,6-7,10-20H2,1-2H3
• InChIKey: KTTJYWZVDUHPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-[(4-phenyloxan-4-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-N-[(4-phenyloxan-4-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6061487
• LogD (pH = 7.4): 1.3255073
• Log P: 3.823969
• 摩尔折射率: 148.1483 cm^3
• 极化性: 52.436592 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.79
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6