1-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 641603
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1cc(c(n2cncc2)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)n1cncc1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C18H22ClN5O2/c19-14-9-13(3-4-16(14)24-8-5-20-12-24)21-18(25)22-15-10-26-11-17(15)23-6-1-2-7-23/h3-5,8-9,12,15,17H,1-2,6-7,10-11H2,(H2,21,22,25)/t15-,17-/m0/s1
• InChIKey: AMNLGXCPSWKNPY-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-[3-chloro-4-(imidazol-1-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 14.480564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1545933
• LogD (pH = 7.4): 1.0491632
• Log P: 1.7937715
• 摩尔折射率: 111.2226 cm^3
• 极化性: 38.978497 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.65
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4