2-(furan-2-yl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]azepane-1-carboxamide

• ChemBase编号: 414420
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C(=O)(Nc1n(ncc1)Cc1sccc1)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c24-19(21-18-9-10-20-23(18)14-15-6-5-13-26-15)22-11-3-1-2-7-16(22)17-8-4-12-25-17/h4-6,8-10,12-13,16H,1-3,7,11,14H2,(H,21,24)
• InChIKey: PEIAUCVHVRCKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]azepane-1-carboxamide
• IUPAC传统名: 2-(furan-2-yl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]azepane-1-carboxamide
• 别名: 2-(2-furyl)-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]azepane-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.57
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.6186306
• LogD (pH = 7.4): 3.6186886
• Log P: 3.61869
• 摩尔折射率: 112.467 cm^3
• 极化性: 38.12636 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.161492
• 质子受体: 2