N-[1-(1-{[(oxolan-2-ylmethyl)carbamoyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 416286
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(n(ncc1)C1CCN(CC(=O)NCC2OCCC2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(CN1CCC(CC1)n1nccc1NC(=O)C1CC1)NCC1CCCO1
• InChI: InChI=1S/C19H29N5O3/c25-18(20-12-16-2-1-11-27-16)13-23-9-6-15(7-10-23)24-17(5-8-21-24)22-19(26)14-3-4-14/h5,8,14-16H,1-4,6-7,9-13H2,(H,20,25)(H,22,26)
• InChIKey: VZYLAWDSGVKYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[(oxolan-2-ylmethyl)carbamoyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{[(oxolan-2-ylmethyl)carbamoyl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-[1-(1-{2-oxo-2-[(tetrahydrofuran-2-ylmethyl)amino]ethyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.433802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8417596
• LogD (pH = 7.4): -0.35955977
• Log P: -0.15198462
• 摩尔折射率: 112.9862 cm^3
• 极化性: 39.006664 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7