N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide

• ChemBase编号: 758488
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NC(C2CC2)c2nccc(c2)C)cc1
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C20H22N6O/c1-13-9-10-21-18(11-13)19(16-7-8-16)22-20(27)17-5-3-15(4-6-17)12-26-14(2)23-24-25-26/h3-6,9-11,16,19H,7-8,12H2,1-2H3,(H,22,27)
• InChIKey: UCHNAJUXFVYUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2929304
• LogD (pH = 7.4): 2.367744
• Log P: 2.3687935
• 摩尔折射率: 115.225 cm^3
• 极化性: 38.439816 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.23
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6