N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]pyridazine-4-carboxamide

• ChemBase编号: 430385
• 分子式: C16H15ClN4O
• 平均质量: 314.7695
• 单一同位素质量: 314.0934388
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)c1cnncc1)C
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)c1ccnnc1)c([nH]2)C
• InChI: InChI=1S/C16H15ClN4O/c1-10-13(14-8-12(17)2-3-15(14)21-10)5-6-18-16(22)11-4-7-19-20-9-11/h2-4,7-9,21H,5-6H2,1H3,(H,18,22)
• InChIKey: RUYIGDMPZKLKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]pyridazine-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]pyridazine-4-carboxamide
• 别名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]pyridazine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.075864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7656149
• LogD (pH = 7.4): 1.7656212
• Log P: 1.7656221
• 摩尔折射率: 88.1481 cm^3
• 极化性: 33.480354 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.57
• LOG S: -2.84
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4