N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 419146
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(CNC(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(c1[nH]ccc1)NCC1CCN(C1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H21N5O2/c24-18(16-2-1-7-19-16)20-10-13-6-9-23(11-13)12-14-3-4-17(25-14)15-5-8-21-22-15/h1-5,7-8,13,19H,6,9-12H2,(H,20,24)(H,21,22)
• InChIKey: WCJIUBBYOBNYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
• 别名: N-[(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108075
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8415703
• LogD (pH = 7.4): -0.13210213
• Log P: 1.1738229
• 摩尔折射率: 95.5713 cm^3
• 极化性: 36.946384 Å^3
• 极化表面积: 89.95 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: 3
• Log P: 1.48
• LOG S: -2.94
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6