1-(1,3-benzothiazol-2-ylmethyl)-3-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}-1-methylurea

• ChemBase编号: 772415
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(n(nc(c1)C)CCN(C)C)NC(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CN(CCn1nc(cc1NC(=O)N(Cc1nc2c(s1)cccc2)C)C)C
• InChI: InChI=1S/C18H24N6OS/c1-13-11-16(24(21-13)10-9-22(2)3)20-18(25)23(4)12-17-19-14-7-5-6-8-15(14)26-17/h5-8,11H,9-10,12H2,1-4H3,(H,20,25)
• InChIKey: DVWIHYUNTPSIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazol-2-ylmethyl)-3-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}-1-methylurea
• IUPAC传统名: 1-(1,3-benzothiazol-2-ylmethyl)-3-{2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl}-1-methylurea
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N'-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.208711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7999712
• LogD (pH = 7.4): 0.9713526
• Log P: 1.9297941
• 摩尔折射率: 115.1687 cm^3
• 极化性: 40.457176 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.09
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6