3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline

• ChemBase编号: 325708
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: n1c([nH]nc1C1CC1)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: Cc1c(cccc1c1[nH]nc(n1)C1CC1)NCc1cccnc1
• InChI: InChI=1S/C18H19N5/c1-12-15(18-21-17(22-23-18)14-7-8-14)5-2-6-16(12)20-11-13-4-3-9-19-10-13/h2-6,9-10,14,20H,7-8,11H2,1H3,(H,21,22,23)
• InChIKey: ZZDFCSGQHGKIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline
• IUPAC传统名: 3-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline
• 别名: 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 8.321527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3882391
• LogD (pH = 7.4): 3.415849
• Log P: 3.4646027
• 摩尔折射率: 103.7354 cm^3
• 极化性: 34.682156 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.77
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5