[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 577465
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(c(n(nc1)C)C1CC1)CN(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(Cc1cnn(c1C1CC1)C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C16H24N4S/c1-11(2)16-18-14(10-21-16)9-19(3)8-13-7-17-20(4)15(13)12-5-6-12/h7,10-12H,5-6,8-9H2,1-4H3
• InChIKey: FUDMHBLRRQOFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1-methylpyrazol-4-yl)methyl][(2-isopropyl-1,3-thiazol-4-yl)methyl]methylamine
• 别名: 1-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0035605
• LogD (pH = 7.4): 2.7694879
• Log P: 2.797158
• 摩尔折射率: 98.7881 cm^3
• 极化性: 33.468678 Å^3
• 极化表面积: 33.95 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: 2.61
• LOG S: -2.64
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6