2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 765286
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(Cn1cc(c(n1)C)Cl)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H21ClN4O2/c1-12-15(17)10-21(19-12)11-16(22)18-7-13-4-5-20(8-13)9-14-3-2-6-23-14/h2-3,6,10,13H,4-5,7-9,11H2,1H3,(H,18,22)
• InChIKey: IEEYPTHNQITXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.163566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9556972
• LogD (pH = 7.4): -0.20047523
• Log P: 0.9003522
• 摩尔折射率: 99.734 cm^3
• 极化性: 34.04038 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: 1.47
• LOG S: -2.91
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6