N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 624002
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2coc(c2)CN2CCOCC2)CC1
• InChI: InChI=1S/C20H28N4O3/c1-15-9-16(2)24(22-15)14-20(3-4-20)13-21-19(25)17-10-18(27-12-17)11-23-5-7-26-8-6-23/h9-10,12H,3-8,11,13-14H2,1-2H3,(H,21,25)
• InChIKey: QXKYAQJHVCQLPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.916311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6249564
• LogD (pH = 7.4): 0.95287794
• Log P: 0.95912653
• 摩尔折射率: 114.5973 cm^3
• 极化性: 39.15647 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 0.72
• LOG S: -2.53
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7