N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide

• ChemBase编号: 527268
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCC2(Cn3nc(cc3C)C)CC2)cc1
• Canonical SMILES: Cc1cc(n(n1)CC1(CNC(=O)c2ccc(cc2)Cn2nnnc2C)CC1)C
• InChI: InChI=1S/C20H25N7O/c1-14-10-15(2)27(23-14)13-20(8-9-20)12-21-19(28)18-6-4-17(5-7-18)11-26-16(3)22-24-25-26/h4-7,10H,8-9,11-13H2,1-3H3,(H,21,28)
• InChIKey: ZNRQWSHAVLTDED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3999633
• LogD (pH = 7.4): 1.4029491
• Log P: 1.4029874
• 摩尔折射率: 131.1191 cm^3
• 极化性: 39.766125 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.9
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7