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

• ChemBase编号: 737023
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCc1nc(sc1)N
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCc1csc(n1)N)C
• InChI: InChI=1S/C14H21N5S/c1-3-7-19-9-12(11(2)18-19)8-16-6-4-5-13-10-20-14(15)17-13/h3,9-10,16H,1,4-8H2,2H3,(H2,15,17)
• InChIKey: OTPSMJZPEPBVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-[3-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)propyl]-1,3-thiazol-2-amine
• 别名: 4-(3-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}propyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.957554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5248432
• LogD (pH = 7.4): -0.19832239
• Log P: 1.6678104
• 摩尔折射率: 94.8905 cm^3
• 极化性: 31.486568 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.52
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 8