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

• ChemBase编号: 492292
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC1(CCOCC1)c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H38N4O2/c1-2-14-31-24-11-10-22(19-23(24)25(29-31)26(32)30-15-6-7-16-30)28-20-27(12-17-33-18-13-27)21-8-4-3-5-9-21/h3-5,8-9,22,28H,2,6-7,10-20H2,1H3
• InChIKey: DQIRGZNOBIEWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1-propyl-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): 0.24116899
• LogD (pH = 7.4): 0.9604301
• Log P: 3.458996
• 摩尔折射率: 143.6767 cm^3
• 极化性: 50.59446 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: 2.0
• LOG S: -5.61
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5