3-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

• ChemBase编号: 331424
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H22N6OS/c1-12(18-22-14-8-3-4-9-16(14)27-18)21-19(26)23-17-11-15(24-25(17)2)13-7-5-6-10-20-13/h5-7,10-12H,3-4,8-9H2,1-2H3,(H2,21,23,26)
• InChIKey: DFFUJYFGYSLIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
• IUPAC传统名: 3-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
• 别名: N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)-N'-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.197647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3029184
• LogD (pH = 7.4): 3.303292
• Log P: 3.3032975
• 摩尔折射率: 115.5248 cm^3
• 极化性: 40.662533 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.85
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4