N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 533739
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1n(c(c(c1C)CCC(=O)NC(c1nc2c(s1)CCCC2)C)C)C
• Canonical SMILES: O=C(NC(c1nc2c(s1)CCCC2)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N4OS/c1-11-14(13(3)22(4)21-11)9-10-17(23)19-12(2)18-20-15-7-5-6-8-16(15)24-18/h12H,5-10H2,1-4H3,(H,19,23)
• InChIKey: PYZHFYQXZWPVBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.223267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7120187
• LogD (pH = 7.4): 2.714857
• Log P: 2.714894
• 摩尔折射率: 107.9685 cm^3
• 极化性: 36.695045 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.29
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5