N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 651375
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(c3nnc(cc3)Cl)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H22ClN5O2/c18-14-3-4-15(21-20-14)22-7-5-12(6-8-22)19-17(25)11-9-16(24)23(10-11)13-1-2-13/h3-4,11-13H,1-2,5-10H2,(H,19,25)
• InChIKey: HYGWXJOAVIIHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.478507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.043989167
• LogD (pH = 7.4): 0.044177633
• Log P: 0.04418007
• 摩尔折射率: 97.0062 cm^3
• 极化性: 35.88389 Å^3
• 极化表面积: 78.43 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: -0.46
• LOG S: -2.77
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4