2-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1-benzofuran-5-carboxamide

• ChemBase编号: 350931
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H19N3O2/c1-13-9-15-10-14(3-4-16(15)23-13)17(22)19-11-18(5-6-18)12-21-8-2-7-20-21/h2-4,7-10H,5-6,11-12H2,1H3,(H,19,22)
• InChIKey: FITSLNLWSZDTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.823937
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.203602
• LogD (pH = 7.4): 2.203735
• Log P: 2.2037368
• 摩尔折射率: 98.8388 cm^3
• 极化性: 34.180466 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: 2.39
• LOG S: -3.5
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5