3-[(dimethylamino)methyl]-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 739435
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1(c2cc(C(=O)N3CC(CC3)(CN(C)C)O)ccn2)cnnc1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C15H20N6O2/c1-19(2)8-15(23)4-6-20(9-15)14(22)12-3-5-16-13(7-12)21-10-17-18-11-21/h3,5,7,10-11,23H,4,6,8-9H2,1-2H3
• InChIKey: VGSNZEIENSUEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-3-pyrrolidinol

理论计算性质

JChem

• LogD (pH = 5.5): -4.545077
• LogD (pH = 7.4): -2.9468586
• Log P: -1.3487507
• 摩尔折射率: 98.0186 cm^3
• 极化性: 32.156883 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.982716
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: -2.76
• LOG S: -0.46
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1