1-(cyclopropylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 619457
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(CC3CC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1CC1CC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C16H20N6O/c23-16(15-5-2-8-21(15)10-12-6-7-12)18-13-3-1-4-14(9-13)22-11-17-19-20-22/h1,3-4,9,11-12,15H,2,5-8,10H2,(H,18,23)
• InChIKey: CFQOUWMSQDLUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.143179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.193145
• LogD (pH = 7.4): 0.57769465
• Log P: 1.53821
• 摩尔折射率: 90.5132 cm^3
• 极化性: 33.501396 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.68
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5