1-[(3S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 702984
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-14(2)18-12-26(13-19(18)23-21(27)25(3)4)11-16-10-22-24-20(16)15-6-8-17(28-5)9-7-15/h6-10,14,18-19H,11-13H2,1-5H3,(H,22,24)(H,23,27)/t18-,19+/m0/s1
• InChIKey: LTLZRLITGWOANC-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59514683
• LogD (pH = 7.4): 1.1261553
• Log P: 2.3890135
• 摩尔折射率: 111.5118 cm^3
• 极化性: 43.998528 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6