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

• ChemBase编号: 635648
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c1(c2nn(cc2)CC2OCCCC2)c(nc(s1)NCc1c(nn(c1)C)C)C
• Canonical SMILES: Cn1nc(c(c1)CNc1nc(c(s1)c1ccn(n1)CC1CCCCO1)C)C
• InChI: InChI=1S/C19H26N6OS/c1-13-15(11-24(3)22-13)10-20-19-21-14(2)18(27-19)17-7-8-25(23-17)12-16-6-4-5-9-26-16/h7-8,11,16H,4-6,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: IBHGZVFNKKEHMD-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-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-5-[1-(oxan-2-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.3869705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5232973
• LogD (pH = 7.4): 2.524919
• Log P: 2.5249398
• 摩尔折射率: 129.9399 cm^3
• 极化性: 41.46364 Å^3
• 极化表面积: 69.79 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: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.77
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 6