1-[(3S,4R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 630056
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)C
• InChI: InChI=1S/C19H33N5O3/c1-7-27-9-8-24-17(10-14(4)21-24)18(25)23-11-15(13(2)3)16(12-23)20-19(26)22(5)6/h10,13,15-16H,7-9,11-12H2,1-6H3,(H,20,26)/t15-,16+/m0/s1
• InChIKey: OCUXKTWWEWMMPA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-isopropyl-3-pyrrolidinyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.8796425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35497835
• LogD (pH = 7.4): 0.35508326
• Log P: 0.35508463
• 摩尔折射率: 116.0906 cm^3
• 极化性: 39.792683 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.48
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7