1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 338373
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: N1(C[C@H](NC(=O)Nc2cc(c(n3ncnc3)cc2)Cl)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(c(c1)Cl)n1cncn1)C(C)C
• InChI: InChI=1S/C17H23ClN6O2/c1-11(2)23-7-14(16(8-23)26-3)22-17(25)21-12-4-5-15(13(18)6-12)24-10-19-9-20-24/h4-6,9-11,14,16H,7-8H2,1-3H3,(H2,21,22,25)/t14-,16-/m0/s1
• InChIKey: RFNLHLJIIRGIAP-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea
• 别名: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 14.231462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.872231
• LogD (pH = 7.4): 0.901627
• Log P: 1.7974914
• 摩尔折射率: 102.4364 cm^3
• 极化性: 38.83494 Å^3
• 极化表面积: 84.31 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: 1.9
• LOG S: -3.58
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5