N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 740937
• 分子式: C18H21ClN4O2S
• 平均质量: 392.90294
• 单一同位素质量: 392.10737461
• SMILES: s1c(C(=O)NC2CCN(c3nnc(cc3)Cl)CC2)ccc1C1OCCC1
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)NC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H21ClN4O2S/c19-16-5-6-17(22-21-16)23-9-7-12(8-10-23)20-18(24)15-4-3-14(26-15)13-2-1-11-25-13/h3-6,12-13H,1-2,7-11H2,(H,20,24)
• InChIKey: VLEDAHBIUCYFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.573197
• LogD (pH = 7.4): 2.573385
• Log P: 2.5733876
• 摩尔折射率: 105.321 cm^3
• 极化性: 38.61498 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.48
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4