N-[2-(dimethylamino)ethyl]-5-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 850696
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: N1(C(=O)C2=NNC(=O)CC2)C(c2sc(C(=O)NCCN(C)C)cc2)CCC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(s1)C1CCCN1C(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C18H25N5O3S/c1-22(2)11-9-19-17(25)15-7-6-14(27-15)13-4-3-10-23(13)18(26)12-5-8-16(24)21-20-12/h6-7,13H,3-5,8-11H2,1-2H3,(H,19,25)(H,21,24)
• InChIKey: JYPFASZHLPIECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-{1-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.640246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.38173
• LogD (pH = 7.4): -0.6331688
• Log P: 0.5060234
• 摩尔折射率: 103.2699 cm^3
• 极化性: 39.073204 Å^3
• 极化表面积: 94.11 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.13
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6