N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-3-methylfuran-2-carboxamide

• ChemBase编号: 545173
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(C(=O)NCC2(CC2)Cn2cncc2)c(cco1)C
• Canonical SMILES: O=C(c1occc1C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C14H17N3O2/c1-11-2-7-19-12(11)13(18)16-8-14(3-4-14)9-17-6-5-15-10-17/h2,5-7,10H,3-4,8-9H2,1H3,(H,16,18)
• InChIKey: QYQMRBVQGAMALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-3-methylfuran-2-carboxamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-3-methylfuran-2-carboxamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.552426
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.56372565
• LogD (pH = 7.4): 1.0279753
• Log P: 1.0960661
• 摩尔折射率: 71.2282 cm^3
• 极化性: 26.710253 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.79
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5