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

• ChemBase编号: 487326
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2nc(cc2C)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H28N6O2/c1-14-13-15(2)25(23-14)12-8-19(27)24-10-6-17(7-11-24)26-18(5-9-21-26)22-20(28)16-3-4-16/h5,9,13,16-17H,3-4,6-8,10-12H2,1-2H3,(H,22,28)
• InChIKey: HCHJZCYUVVJFOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42887792
• LogD (pH = 7.4): 0.43194348
• Log P: 0.43198305
• 摩尔折射率: 129.0421 cm^3
• 极化性: 40.145428 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -6.01
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6