N-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

• ChemBase编号: 788545
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: N(C1CC1)(Cc1nccs1)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: c1cc(cc(c1)Cn1cccn1)CN(C1CC1)Cc1nccs1
• InChI: InChI=1S/C18H20N4S/c1-3-15(11-16(4-1)13-22-9-2-7-20-22)12-21(17-5-6-17)14-18-19-8-10-23-18/h1-4,7-11,17H,5-6,12-14H2
• InChIKey: BOBAZWOUAJJHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• 别名: N-[3-(1H-pyrazol-1-ylmethyl)benzyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.627118
• LogD (pH = 7.4): 2.8821373
• Log P: 2.9889727
• 摩尔折射率: 104.4759 cm^3
• 极化性: 35.858463 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.21
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7