N-(oxolan-2-ylmethyl)-1-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 482707
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N(Cc2ccncc2)CC2OCCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C18H24N4O2/c1-14(2)22-12-16(10-20-22)18(23)21(13-17-4-3-9-24-17)11-15-5-7-19-8-6-15/h5-8,10,12,14,17H,3-4,9,11,13H2,1-2H3
• InChIKey: BWXWBWJAQWOLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2882587
• LogD (pH = 7.4): 1.3962513
• Log P: 1.397871
• 摩尔折射率: 103.711 cm^3
• 极化性: 35.132668 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -1.63
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6