2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase编号: 395293
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)NC(c1ncn[nH]1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NC(c1[nH]ncn1)C
• InChI: InChI=1S/C18H20N6O/c1-12-15(18(25)23-13(2)17-21-11-22-24-17)6-3-7-16(12)20-10-14-5-4-8-19-9-14/h3-9,11,13,20H,10H2,1-2H3,(H,23,25)(H,21,22,24)
• InChIKey: TVLMOPBXQDCAIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.22357
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4494878
• LogD (pH = 7.4): 1.4644188
• Log P: 1.5246305
• 摩尔折射率: 99.0188 cm^3
• 极化性: 35.805454 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 0.67
• LOG S: -0.93
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6