3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(1S,2R)-2-[(1-propylpiperidin-4-yl)amino]cyclobutyl]propanamide

• ChemBase编号: 736540
• 分子式: C17H31N7O
• 平均质量: 349.47434
• 单一同位素质量: 349.25900865
• SMILES: n1c([nH]nc1CCC(=O)N[C@@H]1[C@H](NC2CCN(CC2)CCC)CC1)N
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H31N7O/c1-2-9-24-10-7-12(8-11-24)19-13-3-4-14(13)20-16(25)6-5-15-21-17(18)23-22-15/h12-14,19H,2-11H2,1H3,(H,20,25)(H3,18,21,22,23)/t13-,14+/m1/s1
• InChIKey: IKNJMKZEVAHGHH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(1S,2R)-2-[(1-propylpiperidin-4-yl)amino]cyclobutyl]propanamide
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(1S,2R)-2-[(1-propylpiperidin-4-yl)amino]cyclobutyl]propanamide
• 别名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{(1S*,2R*)-2-[(1-propyl-4-piperidinyl)amino]cyclobutyl}propanamide

理论计算性质

JChem

• Acid pKa: 7.581791
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.314322
• LogD (pH = 7.4): -2.6589792
• Log P: -1.3048781
• 摩尔折射率: 99.6593 cm^3
• 极化性: 37.827297 Å^3
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.64
• LOG S: -2.51
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 8