1-ethyl-N-(furan-2-ylmethyl)-3-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 604460
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1occc1)Cc1ccncc1
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1ccco1)Cc1ccncc1)CC(C)C
• InChI: InChI=1S/C21H26N4O2/c1-4-25-20(13-18(23-25)12-16(2)3)21(26)24(15-19-6-5-11-27-19)14-17-7-9-22-10-8-17/h5-11,13,16H,4,12,14-15H2,1-3H3
• InChIKey: MGYMCPZMGSTLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-3-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(furan-2-ylmethyl)-5-(2-methylpropyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-3-isobutyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7212472
• LogD (pH = 7.4): 2.829301
• Log P: 2.8309216
• 摩尔折射率: 116.2865 cm^3
• 极化性: 39.697742 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.08
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 8