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

• ChemBase编号: 770106
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CCC)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)C1COCC1)C
• InChI: InChI=1S/C21H32N6O2/c1-3-9-26-14-18(16(2)24-26)13-25-10-5-19(6-11-25)27-20(4-8-22-27)23-21(28)17-7-12-29-15-17/h4,8,14,17,19H,3,5-7,9-13,15H2,1-2H3,(H,23,28)
• InChIKey: DSBMDDHQCVFXLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5053656
• LogD (pH = 7.4): 0.26656082
• Log P: 1.0502917
• 摩尔折射率: 135.9046 cm^3
• 极化性: 42.894238 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: 0.87
• LOG S: -4.5
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5