[1-(1H-pyrazol-1-yl)propan-2-yl](4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amine

• ChemBase编号: 772488
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c1(c2c(sc1)CCCC2)CNC(Cn1nccc1)C
• Canonical SMILES: CC(Cn1cccn1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H21N3S/c1-12(10-18-8-4-7-17-18)16-9-13-11-19-15-6-3-2-5-14(13)15/h4,7-8,11-12,16H,2-3,5-6,9-10H2,1H3
• InChIKey: BUKGJYZJUZJKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-pyrazol-1-yl)propan-2-yl](4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amine
• IUPAC传统名: [1-(pyrazol-1-yl)propan-2-yl](4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amine
• 别名: 1-(1H-pyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.48706484
• LogD (pH = 7.4): 1.929713
• Log P: 3.5428863
• 摩尔折射率: 91.2433 cm^3
• 极化性: 30.660248 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.26
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5