N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 520007
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c2cc(C(=O)N[C@@H]3[C@H](NC4CCN(CC4)CC)CC3)ccn2)cnnc1
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H27N7O/c1-2-25-9-6-15(7-10-25)23-16-3-4-17(16)24-19(27)14-5-8-20-18(11-14)26-12-21-22-13-26/h5,8,11-13,15-17,23H,2-4,6-7,9-10H2,1H3,(H,24,27)/t16-,17+/m1/s1
• InChIKey: NKUYOXWZIKWPPZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.624736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.4367375
• LogD (pH = 7.4): -3.0454595
• Log P: -0.22839762
• 摩尔折射率: 116.1598 cm^3
• 极化性: 39.66317 Å^3
• 极化表面积: 87.97 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: -0.52
• LOG S: -2.76
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6