N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N-methyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 606055
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(oc(c(c1)CN1CCCC1)CC)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-18-15(12-24-8-4-5-9-24)10-19(26-18)20(25)23(2)13-16-11-17(22-21-16)14-6-7-14/h10-11,14H,3-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: GYGBGPHRRAZQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N-methyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N-methyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-ethyl-N-methyl-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.067908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4464222
• LogD (pH = 7.4): 1.3266753
• Log P: 2.1342225
• 摩尔折射率: 103.199 cm^3
• 极化性: 38.44715 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.7
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7