N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 629913
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12nc(sc1CCCC2NC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H20N4OS/c1-13-21-18-16(7-3-8-17(18)25-13)22-19(24)15-6-2-5-14(11-15)12-23-10-4-9-20-23/h2,4-6,9-11,16H,3,7-8,12H2,1H3,(H,22,24)
• InChIKey: MOPHBRXRVBNFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 极化性: 37.014194 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.808514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0583076
• LogD (pH = 7.4): 3.0610838
• Log P: 3.0611193
• 摩尔折射率: 109.4836 cm^3

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.56