N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 512422
• 分子式: C15H23ClN8O2
• 平均质量: 382.84852
• 单一同位素质量: 382.1632497
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCCn1ncc(c1)Cl
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C15H23ClN8O2/c1-11-6-22(7-12(2)26-11)9-14-19-20-21-24(14)10-15(25)17-3-4-23-8-13(16)5-18-23/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H,17,25)/t11-,12+
• InChIKey: VUWBJLKNHDGAPN-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.203996
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3499345
• LogD (pH = 7.4): -0.29054534
• Log P: -0.2897331
• 摩尔折射率: 119.9171 cm^3
• 极化性: 36.798195 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.56
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 7