N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 508331
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCn1nccc1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C19H28N6O2/c26-19(16-6-14-27-15-16)22-18-3-8-21-25(18)17-4-12-23(13-5-17)9-2-11-24-10-1-7-20-24/h1,3,7-8,10,16-17H,2,4-6,9,11-15H2,(H,22,26)
• InChIKey: UQZLXDDATUMKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.38431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0833712
• LogD (pH = 7.4): -1.5539833
• Log P: 0.17679864
• 摩尔折射率: 126.3823 cm^3
• 极化性: 39.30353 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.82
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7