N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}cyclobutanamine

• ChemBase编号: 660068
• 分子式: C20H23N3
• 平均质量: 305.41672
• 单一同位素质量: 305.18919775
• SMILES: n1(c(c(cn1)C(NC1CCC1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC1CCC1
• InChI: InChI=1S/C20H23N3/c1-14(22-17-9-6-10-17)19-13-21-23(15(19)2)20-12-5-8-16-7-3-4-11-18(16)20/h3-5,7-8,11-14,17,22H,6,9-10H2,1-2H3
• InChIKey: CRUPBKALIYIQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}cyclobutanamine
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}cyclobutanamine
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}cyclobutanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0114361
• LogD (pH = 7.4): 2.3060794
• Log P: 4.1331596
• 摩尔折射率: 95.4986 cm^3
• 极化性: 38.667038 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.62
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4