3-methyl-N-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 415359
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)c2c(cco2)C)CC1)C(C)C
• Canonical SMILES: O=C(c1occc1C)NCC1CCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)22-12-16(9-20-22)11-21-6-4-15(10-21)8-19-18(23)17-14(3)5-7-24-17/h5,7,9,12-13,15H,4,6,8,10-11H2,1-3H3,(H,19,23)
• InChIKey: LXLYMSSJZQTVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-({1-[(1-isopropylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• 别名: N-({1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.556409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9013322
• LogD (pH = 7.4): 0.86896724
• Log P: 1.6313413
• 摩尔折射率: 105.7179 cm^3
• 极化性: 35.49572 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.27
• LOG S: -2.69
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6