N-[1-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide

• ChemBase编号: 707301
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)C(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H30N6O2/c1-14(2)18-11-16(23-24-18)12-25-8-4-17(5-9-25)26-19(3-7-21-26)22-20(27)15-6-10-28-13-15/h3,7,11,14-15,17H,4-6,8-10,12-13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: RBANNNMMICDJQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -4.44
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.5210872
• LogD (pH = 7.4): 0.9080314
• Log P: 1.0844436
• 摩尔折射率: 120.4476 cm^3
• 极化性: 41.13766 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.3204565
• 质子受体: 5