(2S,4R)-4-amino-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 554480
• 分子式: C16H22ClN5O
• 平均质量: 335.83178
• 单一同位素质量: 335.15128803
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1nn(c2c1c(Cl)ccc2)C)N
• InChI: InChI=1S/C16H22ClN5O/c1-3-19-16(23)14-7-10(18)8-22(14)9-12-15-11(17)5-4-6-13(15)21(2)20-12/h4-6,10,14H,3,7-9,18H2,1-2H3,(H,19,23)/t10-,14+/m1/s1
• InChIKey: IGZCVAYDVOHUSJ-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(4-chloro-1-methylindazol-3-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.820969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3194757
• LogD (pH = 7.4): -1.2751002
• Log P: 0.6615961
• 摩尔折射率: 101.9282 cm^3
• 极化性: 36.540146 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.88
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4