N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 819996
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1c(NC(=O)c2cc(CN3C(c4ncccc4)CCC3)ccc2)snc1C
• Canonical SMILES: Cc1nsc(n1)NC(=O)c1cccc(c1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C20H21N5OS/c1-14-22-20(27-24-14)23-19(26)16-7-4-6-15(12-16)13-25-11-5-9-18(25)17-8-2-3-10-21-17/h2-4,6-8,10,12,18H,5,9,11,13H2,1H3,(H,22,23,24,26)
• InChIKey: DPBFUPAAKDAECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.4967785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9894772
• LogD (pH = 7.4): 3.4040077
• Log P: 3.5730176
• 摩尔折射率: 108.4734 cm^3
• 极化性: 40.321854 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.91
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5