N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)pyridazine-4-carboxamide

• ChemBase编号: 524317
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccc(Cl)cc1)c1cnncc1
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)c1ccnnc1)Cc1cccnc1
• InChI: InChI=1S/C19H17ClN4O/c20-18-5-3-15(4-6-18)8-11-24(14-16-2-1-9-21-12-16)19(25)17-7-10-22-23-13-17/h1-7,9-10,12-13H,8,11,14H2
• InChIKey: OHHQVJLTZDQYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)pyridazine-4-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)pyridazine-4-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-N-(3-pyridinylmethyl)-4-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1255054
• LogD (pH = 7.4): 2.196766
• Log P: 2.1977756
• 摩尔折射率: 99.2643 cm^3
• 极化性: 37.05469 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.32
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6