N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methylpyridazine-4-carboxamide

• ChemBase编号: 763253
• 分子式: C15H12ClN3OS
• 平均质量: 317.79328
• 单一同位素质量: 317.0389607
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C(=O)c1cnncc1)C
• Canonical SMILES: CN(C(=O)c1ccnnc1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C15H12ClN3OS/c1-19(15(20)10-6-7-17-18-8-10)9-13-14(16)11-4-2-3-5-12(11)21-13/h2-8H,9H2,1H3
• InChIKey: QJEQKKCYOGBQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methylpyridazine-4-carboxamide
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methylpyridazine-4-carboxamide
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-N-methyl-4-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4107714
• LogD (pH = 7.4): 2.4107778
• Log P: 2.4107778
• 摩尔折射率: 85.1778 cm^3
• 极化性: 32.717827 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.88
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3