N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 498719
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c2cc(no2)C(=O)N[C@@H]2[C@H](NC3CCCCCC3)CC2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-13-15(12-21-25(13)2)19-11-18(24-27-19)20(26)23-17-10-9-16(17)22-14-7-5-3-4-6-8-14/h11-12,14,16-17,22H,3-10H2,1-2H3,(H,23,26)/t16-,17+/m1/s1
• InChIKey: MSLZHYQEJQGKHG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
• 别名: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.799329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82257456
• LogD (pH = 7.4): -0.13294625
• Log P: 2.3973732
• 摩尔折射率: 115.3909 cm^3
• 极化性: 40.778366 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5