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

• ChemBase编号: 624789
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC2(Cn3nc(cc3C)C)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2ccc(cc2)c2nnn(n2)C)CC1
• InChI: InChI=1S/C19H23N7O/c1-13-10-14(2)26(22-13)12-19(8-9-19)11-20-18(27)16-6-4-15(5-7-16)17-21-24-25(3)23-17/h4-7,10H,8-9,11-12H2,1-3H3,(H,20,27)
• InChIKey: XZGWZNGDSKVACF-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-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.246361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3120658
• LogD (pH = 7.4): 2.3150506
• Log P: 2.315089
• 摩尔折射率: 137.1674 cm^3
• 极化性: 38.67005 Å^3
• 极化表面积: 90.52 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: 2.01
• LOG S: -3.58
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6