3-[1-(morpholin-4-ylmethyl)cyclopentyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 517070
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1(nnnc1)c1ccc(NC(=O)NC2(CN3CCOCC3)CCCC2)cc1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H25N7O2/c26-17(20-15-3-5-16(6-4-15)25-14-19-22-23-25)21-18(7-1-2-8-18)13-24-9-11-27-12-10-24/h3-6,14H,1-2,7-13H2,(H2,20,21,26)
• InChIKey: VQUHPEQMWZFJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(morpholin-4-ylmethyl)cyclopentyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(morpholin-4-ylmethyl)cyclopentyl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.485169
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3660104
• LogD (pH = 7.4): 1.0483263
• Log P: 1.2171257
• 摩尔折射率: 104.8257 cm^3
• 极化性: 39.02852 Å^3
• 极化表面积: 97.2 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: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.65
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5