N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}cyclopropanamine

• ChemBase编号: 754079
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: c1(ncc(s1)CN(C1CC1)Cc1cn(nc1)C)N1CCCC1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C16H23N5S/c1-19-10-13(8-18-19)11-21(14-4-5-14)12-15-9-17-16(22-15)20-6-2-3-7-20/h8-10,14H,2-7,11-12H2,1H3
• InChIKey: MIVMMROGFQNYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8321336
• LogD (pH = 7.4): 2.3142793
• Log P: 2.521864
• 摩尔折射率: 101.7633 cm^3
• 极化性: 34.04292 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.1
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6