N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 456526
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)c1cc2ncsc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ncs2)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C16H16N4OS/c21-15(12-2-3-14-13(8-12)18-11-22-14)17-9-16(4-5-16)10-20-7-1-6-19-20/h1-3,6-8,11H,4-5,9-10H2,(H,17,21)
• InChIKey: RTYCQWYOAFACIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,3-benzothiazole-5-carboxamide
• 别名: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.620118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9851195
• LogD (pH = 7.4): 1.985276
• Log P: 1.985278
• 摩尔折射率: 95.9187 cm^3
• 极化性: 33.338367 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: 1.27
• LOG S: -2.56
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5