{[3-(cyclopentyloxy)phenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 566666
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1(c(c(cn1)C(NCc1cc(OC2CCCC2)ccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C24H29N3O/c1-18(24-17-26-27(19(24)2)21-10-4-3-5-11-21)25-16-20-9-8-14-23(15-20)28-22-12-6-7-13-22/h3-5,8-11,14-15,17-18,22,25H,6-7,12-13,16H2,1-2H3
• InChIKey: JUSARYURLVCYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(cyclopentyloxy)phenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(cyclopentyloxy)phenyl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[3-(cyclopentyloxy)benzyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.351671
• LogD (pH = 7.4): 4.02557
• Log P: 5.155053
• 摩尔折射率: 114.7252 cm^3
• 极化性: 45.021515 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.19
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7