N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 437810
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(NC(=O)c2cc(CCC(O)(C)C)ccc2)C2CC2)ncnn1C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C19H26N4O2/c1-19(2,25)10-9-13-5-4-6-15(11-13)18(24)22-16(14-7-8-14)17-20-12-21-23(17)3/h4-6,11-12,14,16,25H,7-10H2,1-3H3,(H,22,24)
• InChIKey: GTVJKXADANDKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.71547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2420669
• LogD (pH = 7.4): 2.242107
• Log P: 2.2421076
• 摩尔折射率: 108.9664 cm^3
• 极化性: 36.833813 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.76
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7