2-methyl-3-[(pyridin-2-ylmethyl)amino]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase编号: 841903
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C18H20N6OS/c1-13-15(18(25)20-9-10-26-17-12-22-24-23-17)6-4-7-16(13)21-11-14-5-2-3-8-19-14/h2-8,12,21H,9-11H2,1H3,(H,20,25)(H,22,23,24)
• InChIKey: ZIUNVPGYYIDBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(pyridin-2-ylmethyl)amino]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 2-methyl-3-[(pyridin-2-ylmethyl)amino]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]benzamide
• 别名: 2-methyl-3-[(pyridin-2-ylmethyl)amino]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.564022
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7854143
• LogD (pH = 7.4): 1.5851281
• Log P: 1.804886
• 摩尔折射率: 105.5504 cm^3
• 极化性: 38.874413 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -1.55
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8