N-[(3-chlorophenyl)methyl]-N-cyclopropylpyridazine-3-carboxamide

• ChemBase编号: 556342
• 分子式: C15H14ClN3O
• 平均质量: 287.74416
• 单一同位素质量: 287.08253976
• SMILES: C(=O)(N(C1CC1)Cc1cc(Cl)ccc1)c1nnccc1
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)c1cccnn1)C1CC1
• InChI: InChI=1S/C15H14ClN3O/c16-12-4-1-3-11(9-12)10-19(13-6-7-13)15(20)14-5-2-8-17-18-14/h1-5,8-9,13H,6-7,10H2
• InChIKey: JEVILIKKWKTBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-cyclopropylpyridazine-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-cyclopropylpyridazine-3-carboxamide
• 别名: N-(3-chlorobenzyl)-N-cyclopropylpyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.253727
• LogD (pH = 7.4): 2.2537284
• Log P: 2.2537286
• 摩尔折射率: 78.8928 cm^3
• 极化性: 29.491264 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.12
• LOG S: -2.25
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4