N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 470997
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)n1nccc1NC(=O)C1CC1)C
• InChI: InChI=1S/C20H30N6O/c1-4-25-15(3)18(14(2)23-25)13-24-11-8-17(9-12-24)26-19(7-10-21-26)22-20(27)16-5-6-16/h7,10,16-17H,4-6,8-9,11-13H2,1-3H3,(H,22,27)
• InChIKey: OKFDVSNWGYOVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -5.27
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.96

JChem

• 摩尔折射率: 129.9338 cm^3
• 极化性: 40.2708 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.441418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3843086
• LogD (pH = 7.4): 0.3847
• Log P: 1.3747822