N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 622928
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1n1cnnn1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C17H20N8O/c1-23(10-13-7-8-24(11-13)14-5-3-2-4-6-14)17(26)15-9-18-20-16(15)25-12-19-21-22-25/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,18,20)
• InChIKey: BEYPUAMTZCHOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0172615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0312887
• LogD (pH = 7.4): 1.1805407
• Log P: 1.1828192
• 摩尔折射率: 101.9334 cm^3
• 极化性: 35.74334 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.77
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5