N-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase编号: 734288
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: c1(c2nn(cc2)CCCc2nc(ccc2)C)c(nc(s1)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: Cc1cccc(n1)CCCn1ccc(n1)c1sc(nc1C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N5O2S/c1-16-5-3-6-19(26-16)7-4-11-29-12-10-20(28-29)23-17(2)27-24(32-23)25-14-18-8-9-21-22(13-18)31-15-30-21/h3,5-6,8-10,12-13H,4,7,11,14-15H2,1-2H3,(H,25,27)
• InChIKey: JOUFOAXAEFHIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-{1-[3-(6-methyl-2-pyridinyl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.5043955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1335127
• LogD (pH = 7.4): 3.937876
• Log P: 3.971102
• 摩尔折射率: 135.3356 cm^3
• 极化性: 48.486317 Å^3
• 极化表面积: 74.09 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: 6
• 质子供体: 1
• Log P: 4.31
• LOG S: -7.73
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 8