N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[1-(oxolan-3-yl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

• ChemBase编号: 763485
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(c2nn(cc2)C2CCOC2)c(nc(s1)NCc1c(nn(c1)C)C)C
• Canonical SMILES: Cn1nc(c(c1)CNc1nc(c(s1)c1ccn(n1)C1COCC1)C)C
• InChI: InChI=1S/C17H22N6OS/c1-11-13(9-22(3)20-11)8-18-17-19-12(2)16(25-17)15-4-6-23(21-15)14-5-7-24-10-14/h4,6,9,14H,5,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: KBCDLCYCSNHKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[1-(oxolan-3-yl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-5-[1-(oxolan-3-yl)pyrazol-3-yl]-1,3-thiazol-2-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[1-(tetrahydro-3-furanyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.38661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.561368
• LogD (pH = 7.4): 1.5629877
• Log P: 1.5630084
• 摩尔折射率: 120.6943 cm^3
• 极化性: 37.78703 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.63
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 5