N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 761925
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H25N5O3/c26-19(13-5-6-13)22-17-7-10-21-25(17)14-8-11-24(12-9-14)20(27)18-15-3-1-2-4-16(15)28-23-18/h7,10,13-14H,1-6,8-9,11-12H2,(H,22,26)
• InChIKey: XWTJLVXKVCAPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 1.5824478
• LogD (pH = 7.4): 1.5825206
• Log P: 1.5825219
• 摩尔折射率: 115.4534 cm^3
• 极化性: 38.436604 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -6.14
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4