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

• ChemBase编号: 464406
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCC2(CC2)CN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2ccccc2c2nnn[nH]2)CC1
• InChI: InChI=1S/C18H25N7O/c1-24-8-10-25(11-9-24)13-18(6-7-18)12-19-17(26)15-5-3-2-4-14(15)16-20-22-23-21-16/h2-5H,6-13H2,1H3,(H,19,26)(H,20,21,22,23)
• InChIKey: RMWORNCPXMAXKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1454377
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2658705
• LogD (pH = 7.4): -1.1866337
• Log P: -1.2514861
• 摩尔折射率: 113.287 cm^3
• 极化性: 38.515476 Å^3
• 极化表面积: 90.04 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: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.73
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6