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

• ChemBase编号: 663402
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C16H24N4S/c1-6-7-20-9-14(13(4)18-20)8-19(5)10-15-11-21-16(17-15)12(2)3/h6,9,11-12H,1,7-8,10H2,2-5H3
• InChIKey: BVDLNDSTFHKQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: 1-(1-allyl-3-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): 2.2554588
• LogD (pH = 7.4): 3.0096977
• Log P: 3.0364473
• 摩尔折射率: 100.1992 cm^3
• 极化性: 34.03421 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: 2.85
• LOG S: -2.85
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7