N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 684184
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C21H25N5O2/c1-23(12-13-25-11-8-17-6-2-3-7-19(17)25)21(28)16-26-20(27)14-18(15-22-26)24-9-4-5-10-24/h2-3,6-8,11,14-15H,4-5,9-10,12-13,16H2,1H3
• InChIKey: RETRWAFMHQPEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.633285
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2506753
• LogD (pH = 7.4): 1.2506757
• Log P: 1.2506757
• 摩尔折射率: 109.8652 cm^3
• 极化性: 42.049103 Å^3
• 极化表面积: 61.15 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: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.21
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 6