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

• ChemBase编号: 451337
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC(c1ccccc1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC(c1ccccc1)c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H32N4O/c1-2-31-24-16-15-22(19-23(24)26(29-31)27(32)30-17-9-10-18-30)28-25(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22,25,28H,2,9-10,15-19H2,1H3
• InChIKey: DGFOAKKPHHRCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(diphenylmethyl)-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(diphenylmethyl)-1-ethyl-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): 1.4970112
• LogD (pH = 7.4): 3.0022058
• Log P: 4.5115952
• 摩尔折射率: 140.2615 cm^3
• 极化性: 49.262917 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -6.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5