3-cyclopropyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 559244
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C18H22N4O2/c23-18(17-11-16(20-21-17)14-3-4-14)19-15-5-1-13(2-6-15)12-22-7-9-24-10-8-22/h1-2,5-6,11,14H,3-4,7-10,12H2,(H,19,23)(H,20,21)
• InChIKey: CLBHCOCQCAPRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[4-(morpholin-4-ylmethyl)phenyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[4-(4-morpholinylmethyl)phenyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.4082575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56031555
• LogD (pH = 7.4): 1.8121295
• Log P: 1.9233785
• 摩尔折射率: 94.7643 cm^3
• 极化性: 35.16602 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.64
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5