N-(1-{1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 652065
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(n(ncc1)C1CCN(c2nnc(cc2)C(C)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)c1ccc(nn1)C(C)C
• InChI: InChI=1S/C21H30N6O/c1-15(2)18-7-8-20(25-24-18)26-13-10-17(11-14-26)27-19(9-12-22-27)23-21(28)16-5-3-4-6-16/h7-9,12,15-17H,3-6,10-11,13-14H2,1-2H3,(H,23,28)
• InChIKey: RLVSXJZXXUVLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(6-isopropylpyridazin-3-yl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(6-isopropylpyridazin-3-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.0866318
• Log P: 3.0868745
• 摩尔折射率: 123.4413 cm^3
• 极化性: 41.456715 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.441428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0680265

Provided by Chembridge

• Log P: 2.53
• LOG S: -4.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1