N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 570891
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: c1(c(nns1)C)C(=O)NCC1CN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(C1)CNC(=O)c1snnc1C
• InChI: InChI=1S/C16H19FN4OS/c1-11-15(23-20-19-11)16(22)18-8-12-6-7-21(9-12)10-13-4-2-3-5-14(13)17/h2-5,12H,6-10H2,1H3,(H,18,22)
• InChIKey: OQBRBIDKPKPFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.512364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6450732
• LogD (pH = 7.4): 1.1219133
• Log P: 1.8516793
• 摩尔折射率: 89.105 cm^3
• 极化性: 33.031834 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.18
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5