N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 508690
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H17N5OS/c1-22-9-5-7-15(22)13-10-14(21-20-13)18(24)23(2)11-17-19-12-6-3-4-8-16(12)25-17/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: PXGBKEWRDHTLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.344754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.689804
• LogD (pH = 7.4): 2.6851413
• Log P: 2.689926
• 摩尔折射率: 97.8022 cm^3
• 极化性: 38.962803 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.22
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4