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

• ChemBase编号: 533443
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(c2nn(cc2)CCCc2nc(ccc2)C)c(nc(s1)NCc1c(c(OC)ccc1)OC)C
• Canonical SMILES: COc1c(cccc1OC)CNc1nc(c(s1)c1ccn(n1)CCCc1cccc(n1)C)C
• InChI: InChI=1S/C25H29N5O2S/c1-17-8-5-10-20(27-17)11-7-14-30-15-13-21(29-30)24-18(2)28-25(33-24)26-16-19-9-6-12-22(31-3)23(19)32-4/h5-6,8-10,12-13,15H,7,11,14,16H2,1-4H3,(H,26,28)
• InChIKey: GABAKFLVACYMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-(2,3-dimethoxybenzyl)-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: 14.4052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.194938
• LogD (pH = 7.4): 3.9993
• Log P: 4.032526
• 摩尔折射率: 142.4951 cm^3
• 极化性: 51.05987 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.4
• LOG S: -7.93
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 8